(2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide

C20H28N4O2S — CID 71551566

IUPAC(2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide
SMILESNCCCc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN)s1
InChIInChI=1S/C20H28N4O2S/c21-11-4-7-16-8-9-17(27-16)10-12-23-20(26)18(24-19(25)14-22)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,18H,4,7,10-14,21-22H2,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyVVCXQHAKQNFUTD-SFHVURJKSA-N
MW388.54 g/mol
LogP0.98
Rot. Bonds11

About (2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide

(2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide (PubChem CID 71551566) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide
PubChem CID71551566
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide
SMILESNCCCc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN)s1
InChIInChI=1S/C20H28N4O2S/c21-11-4-7-16-8-9-17(27-16)10-12-23-20(26)18(24-19(25)14-22)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,18H,4,7,10-14,21-22H2,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyVVCXQHAKQNFUTD-SFHVURJKSA-N
XLogP0.98
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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)-6-amino-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]hexanamide
CID 71551707
(2S)-2-amino-N-[(1R)-2-[2-[5-(4-aminobutyl)thiophen-2-yl]ethylamino]-2-oxo-1-phenylethyl]-3-phenylpropanamide
CID 71551448
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-phenylpropanamide
CID 11142613
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
(2S)-2-amino-N-[(2R)-1-[2-[5-(3-aminopropyl)thiophen-2-yl]ethylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 71551503
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
N-[(2S)-1-(2-acetylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]-2-aminoacetamide
CID 131712285
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18490116
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-2-hydroxyacetic acid
CID 21307576

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide (CID 71551566) is (2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide is NCCCc1ccc(CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CN)s1.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide?
The InChIKey is VVCXQHAKQNFUTD-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N4O2S/c21-11-4-7-16-8-9-17(27-16)10-12-23-20(26)18(24-19(25)14-22)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,18H,4,7,10-14,21-22H2,(H,23,26)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide?
(2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide has a molecular weight of 388.54 g/mol, XLogP of 0.98, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-N-[2-[5-(3-aminopropyl)thiophen-2-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 71551566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).