(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide

C31H47N7O3 — CID 71717665

IUPAC(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide
SMILESCC(C)C[C@H](NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C31H47N7O3/c1-22(2)20-27(37-21-28(39)25-15-13-24(14-16-25)23-10-4-3-5-11-23)30(41)38-26(12-6-7-17-32)29(40)35-18-8-9-19-36-31(33)34/h3-5,10-11,13-16,22,26-27,37H,6-9,12,17-21,32H2,1-2H3,(H,35,40)(H,38,41)(H4,33,34,36)/t26-,27-/m0/s1
InChIKeyPNEYHPSLBDGYKQ-SVBPBHIXSA-N
MW565.76 g/mol
LogP2.32
Rot. Bonds19

About (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide

(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide (PubChem CID 71717665) has the molecular formula C31H47N7O3 and a molecular weight of 565.76 g/mol. Its IUPAC name is (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide
PubChem CID71717665
Molecular FormulaC31H47N7O3
Molecular Weight565.76 g/mol
Exact Mass565.37
IUPAC Name(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide
SMILESCC(C)C[C@H](NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N
InChIInChI=1S/C31H47N7O3/c1-22(2)20-27(37-21-28(39)25-15-13-24(14-16-25)23-10-4-3-5-11-23)30(41)38-26(12-6-7-17-32)29(40)35-18-8-9-19-36-31(33)34/h3-5,10-11,13-16,22,26-27,37H,6-9,12,17-21,32H2,1-2H3,(H,35,40)(H,38,41)(H4,33,34,36)/t26-,27-/m0/s1
InChIKeyPNEYHPSLBDGYKQ-SVBPBHIXSA-N
XLogP2.32
TPSA177.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide with MolForge

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Related Compounds

Bibo3304
CID 5311022
N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2211217
(2S)-2-{[(1S)-1-(4-benzoylphenyl)-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 23648305
4-[(3R)-3-[(2-oxo-2-phenylethyl)amino]butyl]benzamide
CID 23647079
Capped tripeptide aldehyde inhibitor, 10
CID 24971348
(E)-5-amino-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
CID 10393978
(E)-5-amino-N-[(2S)-1-[[(2S)-1-(6-aminohexylamino)-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
CID 44299918
cinnamoyl(E)-D-Arg-Phe-NH2
CID 71456101
Bz(2-Ph)-Arg-Phe-NH2
CID 71463277
N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-(4-phenylphenyl)benzamide
CID 78108714
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide
CID 155523848
(2S)-N-[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide
CID 168278503

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide (CID 71717665) is (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide is CC(C)C[C@H](NCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN=C(N)N.
What is the InChIKey of (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide?
The InChIKey is PNEYHPSLBDGYKQ-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H47N7O3/c1-22(2)20-27(37-21-28(39)25-15-13-24(14-16-25)23-10-4-3-5-11-23)30(41)38-26(12-6-7-17-32)29(40)35-18-8-9-19-36-31(33)34/h3-5,10-11,13-16,22,26-27,37H,6-9,12,17-21,32H2,1-2H3,(H,35,40)(H,38,41)(H4,33,34,36)/t26-,27-/m0/s1.
What are the key properties of (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide?
(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide has a molecular weight of 565.76 g/mol, XLogP of 2.32, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-4-methyl-2-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]pentanoyl]amino]hexanamide is sourced from PubChem (CID 71717665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).