(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide

C28H38N4O3S — CID 58911836

IUPAC(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C)cc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H38N4O3S/c1-18-17-22(20-11-6-4-7-12-20)27(36-18)31-26(34)23-15-10-16-32(23)28(35)24(21-13-8-5-9-14-21)30-25(33)19(2)29-3/h4,6-7,11-12,17,19,21,23-24,29H,5,8-10,13-16H2,1-3H3,(H,30,33)(H,31,34)/t19-,23-,24-/m0/s1
InChIKeyGBIMMJHCOLPRNT-IGKWTDBASA-N
MW510.70 g/mol
LogP4.33
Rot. Bonds8

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

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide (PubChem CID 58911836) has the molecular formula C28H38N4O3S and a molecular weight of 510.70 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide
PubChem CID58911836
Molecular FormulaC28H38N4O3S
Molecular Weight510.70 g/mol
Exact Mass510.27
IUPAC Name(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C)cc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C28H38N4O3S/c1-18-17-22(20-11-6-4-7-12-20)27(36-18)31-26(34)23-15-10-16-32(23)28(35)24(21-13-8-5-9-14-21)30-25(33)19(2)29-3/h4,6-7,11-12,17,19,21,23-24,29H,5,8-10,13-16H2,1-3H3,(H,30,33)(H,31,34)/t19-,23-,24-/m0/s1
InChIKeyGBIMMJHCOLPRNT-IGKWTDBASA-N
XLogP4.33
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 54.33
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-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide (CID 58911836) is (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C)cc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is GBIMMJHCOLPRNT-IGKWTDBASA-N. The full InChI is InChI=1S/C28H38N4O3S/c1-18-17-22(20-11-6-4-7-12-20)27(36-18)31-26(34)23-15-10-16-32(23)28(35)24(21-13-8-5-9-14-21)30-25(33)19(2)29-3/h4,6-7,11-12,17,19,21,23-24,29H,5,8-10,13-16H2,1-3H3,(H,30,33)(H,31,34)/t19-,23-,24-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 510.70 g/mol, XLogP of 4.33, 8 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-(5-methyl-3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58911836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).