Geometry & MOs

Info

ID:

47587

PubChem CID:

10534499

Reduced:

N3O3C44H57 (2)

Stoich.:

A3B3C44D57 (2)

Weight, g/mol:

1353.719355

ΔHf, kcal/mol:

-158.06

Dipole, Da:

2.34

IP(EA), eV:

 -7.77(-2.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-1-[(3R)-2-[(2S)-2-[[(3R)-4-[[(2S)-1-[(3R)-3-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2,5-diaminopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CCCCCCC1=C(C2=C(C3=C(C(=C(N3)C=C4C(=C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)CCCCCC)C)C6=CC=C(C=C6)C7OCC(CO7)N8C(=O)C9=C(C8=O)C=C1C(=C9)C(=O)N(C1=O)CCCCCC)C)CCCCCC)CCCCCC)C)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C

DOS

IR

Vibrations