(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide

C30H42N4O3S — CID 58911870

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(C)C)cc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C30H42N4O3S/c1-19(2)25-18-23(21-12-7-5-8-13-21)29(38-25)33-28(36)24-16-11-17-34(24)30(37)26(22-14-9-6-10-15-22)32-27(35)20(3)31-4/h5,7-8,12-13,18-20,22,24,26,31H,6,9-11,14-17H2,1-4H3,(H,32,35)(H,33,36)/t20-,24-,26-/m0/s1
InChIKeyJXVGUORJHHNGOP-RJWMVNQGSA-N
MW538.76 g/mol
LogP5.14
Rot. Bonds9

About (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide (PubChem CID 58911870) has the molecular formula C30H42N4O3S and a molecular weight of 538.76 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide
PubChem CID58911870
Molecular FormulaC30H42N4O3S
Molecular Weight538.76 g/mol
Exact Mass538.30
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(C)C)cc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C30H42N4O3S/c1-19(2)25-18-23(21-12-7-5-8-13-21)29(38-25)33-28(36)24-16-11-17-34(24)30(37)26(22-14-9-6-10-15-22)32-27(35)20(3)31-4/h5,7-8,12-13,18-20,22,24,26,31H,6,9-11,14-17H2,1-4H3,(H,32,35)(H,33,36)/t20-,24-,26-/m0/s1
InChIKeyJXVGUORJHHNGOP-RJWMVNQGSA-N
XLogP5.14
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide (CID 58911870) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(C)C)cc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is JXVGUORJHHNGOP-RJWMVNQGSA-N. The full InChI is InChI=1S/C30H42N4O3S/c1-19(2)25-18-23(21-12-7-5-8-13-21)29(38-25)33-28(36)24-16-11-17-34(24)30(37)26(22-14-9-6-10-15-22)32-27(35)20(3)31-4/h5,7-8,12-13,18-20,22,24,26,31H,6,9-11,14-17H2,1-4H3,(H,32,35)(H,33,36)/t20-,24-,26-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 538.76 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenyl-5-propan-2-ylthiophen-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).