3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide

C37H44N6O4S — CID 57287064

IUPAC3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide
SMILESCN(C(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cccc(CN)c1)C(Cc1cccs1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C37H44N6O4S/c1-43(33(23-30-13-8-20-48-30)36(46)41-31(34(40)44)14-5-6-19-38)37(47)32(42-35(45)29-12-7-9-26(21-29)24-39)22-25-15-17-28(18-16-25)27-10-3-2-4-11-27/h2-4,7-13,15-18,20-21,31-33H,5-6,14,19,22-24,38-39H2,1H3,(H2,40,44)(H,41,46)(H,42,45)/t31-,32?,33?/m0/s1
InChIKeyJFFMNAHKZFDRGW-OACPZOSXSA-N
MW668.86 g/mol
LogP3.38
Rot. Bonds17

About 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide

3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide (PubChem CID 57287064) has the molecular formula C37H44N6O4S and a molecular weight of 668.86 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide
PubChem CID57287064
Molecular FormulaC37H44N6O4S
Molecular Weight668.86 g/mol
Exact Mass668.31
IUPAC Name3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide
SMILESCN(C(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cccc(CN)c1)C(Cc1cccs1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C37H44N6O4S/c1-43(33(23-30-13-8-20-48-30)36(46)41-31(34(40)44)14-5-6-19-38)37(47)32(42-35(45)29-12-7-9-26(21-29)24-39)22-25-15-17-28(18-16-25)27-10-3-2-4-11-27/h2-4,7-13,15-18,20-21,31-33H,5-6,14,19,22-24,38-39H2,1H3,(H2,40,44)(H,41,46)(H,42,45)/t31-,32?,33?/m0/s1
InChIKeyJFFMNAHKZFDRGW-OACPZOSXSA-N
XLogP3.38
TPSA173.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.86
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide with MolForge

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Related Compounds

3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide
CID 57046031
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 10791760
3-(aminomethyl)-N-methyl-N-[1-[methyl-[1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide
CID 20827256
3-(1-aminoethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide
CID 54352973
N-[(2R)-1-[[(2R)-1-[[(1S)-3-amino-1-carbamoylcyclohexa-2,4-dien-1-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-(aminomethyl)benzamide
CID 139908144
(2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide
CID 70293680
5-[[(2R)-1-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 58789915
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2,3,4,5,6-pentafluorobenzamide
CID 71613099
(E)-5-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(dimethylamino)-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N,5-dimethylhex-2-enamide
CID 10372525
(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide
CID 160818875
(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid
CID 10350741

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide?
The IUPAC name of 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide (CID 57287064) is 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide.
What is the SMILES notation for 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide?
The canonical SMILES for 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide is CN(C(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cccc(CN)c1)C(Cc1cccs1)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide?
The InChIKey is JFFMNAHKZFDRGW-OACPZOSXSA-N. The full InChI is InChI=1S/C37H44N6O4S/c1-43(33(23-30-13-8-20-48-30)36(46)41-31(34(40)44)14-5-6-19-38)37(47)32(42-35(45)29-12-7-9-26(21-29)24-39)22-25-15-17-28(18-16-25)27-10-3-2-4-11-27/h2-4,7-13,15-18,20-21,31-33H,5-6,14,19,22-24,38-39H2,1H3,(H2,40,44)(H,41,46)(H,42,45)/t31-,32?,33?/m0/s1.
What are the key properties of 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide?
3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide has a molecular weight of 668.86 g/mol, XLogP of 3.38, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[1-[[1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-methylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]benzamide is sourced from PubChem (CID 57287064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).