(2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide

C27H34N4O2S — CID 71551448

IUPAC(2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide
SMILESNCCCCc1ccc(CCNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)c2ccccc2)s1
InChIInChI=1S/C27H34N4O2S/c28-17-8-7-13-22-14-15-23(34-22)16-18-30-27(33)25(21-11-5-2-6-12-21)31-26(32)24(29)19-20-9-3-1-4-10-20/h1-6,9-12,14-15,24-25H,7-8,13,16-19,28-29H2,(H,30,33)(H,31,32)/t24-,25+/m0/s1
InChIKeyPOORFDHUENGRMY-LOSJGSFVSA-N
MW478.66 g/mol
LogP3.12
Rot. Bonds13

About (2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide

(2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide (PubChem CID 71551448) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide
PubChem CID71551448
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name(2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide
SMILESNCCCCc1ccc(CCNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)c2ccccc2)s1
InChIInChI=1S/C27H34N4O2S/c28-17-8-7-13-22-14-15-23(34-22)16-18-30-27(33)25(21-11-5-2-6-12-21)31-26(32)24(29)19-20-9-3-1-4-10-20/h1-6,9-12,14-15,24-25H,7-8,13,16-19,28-29H2,(H,30,33)(H,31,32)/t24-,25+/m0/s1
InChIKeyPOORFDHUENGRMY-LOSJGSFVSA-N
XLogP3.12
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
CID 71551567
(2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide
CID 71551566
(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 169433659
(2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 71551503
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
2-amino-3-phenyl-N-(1-phenylethyl)propanamide
CID 24709310
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
2-amino-3-phenyl-N-(2-pyridin-4-ylethyl)propanamide
CID 60904033
(2R)-2-amino-3-(4-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 70832630
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide (CID 71551448) is (2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide is NCCCCc1ccc(CCNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)c2ccccc2)s1.
What is the InChIKey of (2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide?
The InChIKey is POORFDHUENGRMY-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H34N4O2S/c28-17-8-7-13-22-14-15-23(34-22)16-18-30-27(33)25(21-11-5-2-6-12-21)31-26(32)24(29)19-20-9-3-1-4-10-20/h1-6,9-12,14-15,24-25H,7-8,13,16-19,28-29H2,(H,30,33)(H,31,32)/t24-,25+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide?
(2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide has a molecular weight of 478.66 g/mol, XLogP of 3.12, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide is sourced from PubChem (CID 71551448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).