(2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

C24H27ClN4O6S — CID 11180170

About (2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 11180170) has the molecular formula C24H27ClN4O6S and a molecular weight of 535.02 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 11180170
• Molecular Formula: C24H27ClN4O6S
• Molecular Weight: 535.02 g/mol
• Exact Mass: 534.13
• IUPAC Name: (2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CCO[C@@H]1OC(=O)C[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cscn1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H27ClN4O6S/c1-2-34-24-18(11-20(30)35-24)28-22(32)19-8-5-9-29(19)23(33)17(10-14-12-36-13-26-14)27-21(31)15-6-3-4-7-16(15)25/h3-4,6-7,12-13,17-19,24H,2,5,8-11H2,1H3,(H,27,31)(H,28,32)/t17-,18+,19-,24+/m0/s1
• InChIKey: LXILTIJKOCLUIJ-UAKAABGRSA-N
• XLogP: 1.92
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.02
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (CID 11180170) is (2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is CCO[C@@H]1OC(=O)C[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cscn1)NC(=O)c1ccccc1Cl.

What is the InChIKey of (2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is LXILTIJKOCLUIJ-UAKAABGRSA-N. The full InChI is InChI=1S/C24H27ClN4O6S/c1-2-34-24-18(11-20(30)35-24)28-22(32)19-8-5-9-29(19)23(33)17(10-14-12-36-13-26-14)27-21(31)15-6-3-4-7-16(15)25/h3-4,6-7,12-13,17-19,24H,2,5,8-11H2,1H3,(H,27,31)(H,28,32)/t17-,18+,19-,24+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 535.02 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11180170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).