(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide

C30H38N4O2S — CID 10414281

IUPAC(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide
SMILESC=CC(C)(C)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](c1nccs1)C(C)C
InChIInChI=1S/C30H38N4O2S/c1-6-30(4,5)34-25(20-23-15-11-8-12-16-23)28(36)32-24(19-22-13-9-7-10-14-22)27(35)33-26(21(2)3)29-31-17-18-37-29/h6-18,21,24-26,34H,1,19-20H2,2-5H3,(H,32,36)(H,33,35)/t24-,25-,26-/m0/s1
InChIKeyPFMOVDHBCDTEPM-GSDHBNRESA-N
MW518.73 g/mol
LogP4.85
Rot. Bonds13

About (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide

(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide (PubChem CID 10414281) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide
PubChem CID10414281
Molecular FormulaC30H38N4O2S
Molecular Weight518.73 g/mol
Exact Mass518.27
IUPAC Name(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide
SMILESC=CC(C)(C)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](c1nccs1)C(C)C
InChIInChI=1S/C30H38N4O2S/c1-6-30(4,5)34-25(20-23-15-11-8-12-16-23)28(36)32-24(19-22-13-9-7-10-14-22)27(35)33-26(21(2)3)29-31-17-18-37-29/h6-18,21,24-26,34H,1,19-20H2,2-5H3,(H,32,36)(H,33,35)/t24-,25-,26-/m0/s1
InChIKeyPFMOVDHBCDTEPM-GSDHBNRESA-N
XLogP4.85
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.73
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide (CID 10414281) is (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide is C=CC(C)(C)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](c1nccs1)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide?
The InChIKey is PFMOVDHBCDTEPM-GSDHBNRESA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-6-30(4,5)34-25(20-23-15-11-8-12-16-23)28(36)32-24(19-22-13-9-7-10-14-22)27(35)33-26(21(2)3)29-31-17-18-37-29/h6-18,21,24-26,34H,1,19-20H2,2-5H3,(H,32,36)(H,33,35)/t24-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide?
(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide has a molecular weight of 518.73 g/mol, XLogP of 4.85, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-N-[(1S)-2-methyl-1-(1,3-thiazol-2-yl)propyl]-3-phenylpropanamide is sourced from PubChem (CID 10414281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).