(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide

C29H42N8O4 — CID 71718873

IUPAC(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide
SMILESNCCCC[C@H](NC(=O)[C@H](CC(N)=O)NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C29H42N8O4/c30-15-5-4-10-23(27(40)34-16-6-7-17-35-29(32)33)37-28(41)24(18-26(31)39)36-19-25(38)22-13-11-21(12-14-22)20-8-2-1-3-9-20/h1-3,8-9,11-14,23-24,36H,4-7,10,15-19,30H2,(H2,31,39)(H,34,40)(H,37,41)(H4,32,33,35)/t23-,24-/m0/s1
InChIKeyAJSDFSLBFFPBAL-ZEQRLZLVSA-N
MW566.71 g/mol
LogP0.15
Rot. Bonds19

About (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide

(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide (PubChem CID 71718873) has the molecular formula C29H42N8O4 and a molecular weight of 566.71 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide
PubChem CID71718873
Molecular FormulaC29H42N8O4
Molecular Weight566.71 g/mol
Exact Mass566.33
IUPAC Name(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide
SMILESNCCCC[C@H](NC(=O)[C@H](CC(N)=O)NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C29H42N8O4/c30-15-5-4-10-23(27(40)34-16-6-7-17-35-29(32)33)37-28(41)24(18-26(31)39)36-19-25(38)22-13-11-21(12-14-22)20-8-2-1-3-9-20/h1-3,8-9,11-14,23-24,36H,4-7,10,15-19,30H2,(H2,31,39)(H,34,40)(H,37,41)(H4,32,33,35)/t23-,24-/m0/s1
InChIKeyAJSDFSLBFFPBAL-ZEQRLZLVSA-N
XLogP0.15
TPSA220.81 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 50.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanediamide
CID 71720082
(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]propanoyl]amino]hexanamide
CID 71717664
(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide
CID 71477955
(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-hydroxyphenyl)acetyl]amino]hexanamide
CID 71524207
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[5-(diaminomethylideneamino)pentylamino]-1-oxohexan-2-yl]hexanamide
CID 53329971
(2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 58560099
(2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 45486345
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide
CID 175614175
6-amino-2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 18245729
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18307477
(2S)-6-amino-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-(4-nitrophenyl)acetyl]amino]hexanamide
CID 71524227
N-(12-aminododecyl)-2-benzamidobutanediamide
CID 502144

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide (CID 71718873) is (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide is NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCCCCN=C(N)N.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide?
The InChIKey is AJSDFSLBFFPBAL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H42N8O4/c30-15-5-4-10-23(27(40)34-16-6-7-17-35-29(32)33)37-28(41)24(18-26(31)39)36-19-25(38)22-13-11-21(12-14-22)20-8-2-1-3-9-20/h1-3,8-9,11-14,23-24,36H,4-7,10,15-19,30H2,(H2,31,39)(H,34,40)(H,37,41)(H4,32,33,35)/t23-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide?
(2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide has a molecular weight of 566.71 g/mol, XLogP of 0.15, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-[4-(diaminomethylideneamino)butylamino]-1-oxohexan-2-yl]-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]butanediamide is sourced from PubChem (CID 71718873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).