4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide

C31H46N10O5 — CID 11388094

IUPAC4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(N)=O
InChIInChI=1S/C31H46N10O5/c32-15-5-4-9-23(27(35)43)39-30(46)25(18-19-7-2-1-3-8-19)41-29(45)24(10-6-16-38-31(36)37)40-28(44)22(33)17-20-11-13-21(14-12-20)26(34)42/h1-3,7-8,11-14,22-25H,4-6,9-10,15-18,32-33H2,(H2,34,42)(H2,35,43)(H,39,46)(H,40,44)(H,41,45)(H4,36,37,38)/t22-,23-,24-,25-/m0/s1
InChIKeyQDYOKIRYVANYOG-QORCZRPOSA-N
MW638.77 g/mol
LogP-1.98
Rot. Bonds20

About 4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide

4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 11388094) has the molecular formula C31H46N10O5 and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide
PubChem CID11388094
Molecular FormulaC31H46N10O5
Molecular Weight638.77 g/mol
Exact Mass638.37
IUPAC Name4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(N)=O
InChIInChI=1S/C31H46N10O5/c32-15-5-4-9-23(27(35)43)39-30(46)25(18-19-7-2-1-3-8-19)41-29(45)24(10-6-16-38-31(36)37)40-28(44)22(33)17-20-11-13-21(14-12-20)26(34)42/h1-3,7-8,11-14,22-25H,4-6,9-10,15-18,32-33H2,(H2,34,42)(H2,35,43)(H,39,46)(H,40,44)(H,41,45)(H4,36,37,38)/t22-,23-,24-,25-/m0/s1
InChIKeyQDYOKIRYVANYOG-QORCZRPOSA-N
XLogP-1.98
TPSA289.92 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 5-1.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide with MolForge

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Related Compounds

(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 175737428
(2S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 89117809
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 71351186
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 175734848
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18307481
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307471
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 10053918
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanamide
CID 71696169
6-amino-2-[[2-[[2-[(2-amino-3-cyclopentylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 154941245
2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18244924
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18307711
(2R)-2-amino-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 5288104

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide (CID 11388094) is 4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide is NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(N)=O.
What is the InChIKey of 4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is QDYOKIRYVANYOG-QORCZRPOSA-N. The full InChI is InChI=1S/C31H46N10O5/c32-15-5-4-9-23(27(35)43)39-30(46)25(18-19-7-2-1-3-8-19)41-29(45)24(10-6-16-38-31(36)37)40-28(44)22(33)17-20-11-13-21(14-12-20)26(34)42/h1-3,7-8,11-14,22-25H,4-6,9-10,15-18,32-33H2,(H2,34,42)(H2,35,43)(H,39,46)(H,40,44)(H,41,45)(H4,36,37,38)/t22-,23-,24-,25-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide?
4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 638.77 g/mol, XLogP of -1.98, 20 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 11388094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).