(2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide

C38H45Cl2N5O7 — CID 501785

About (2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide

(2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide (PubChem CID 501785) has the molecular formula C38H45Cl2N5O7 and a molecular weight of 754.71 g/mol. Its IUPAC name is (2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
• PubChem CID: 501785
• Molecular Formula: C38H45Cl2N5O7
• Molecular Weight: 754.71 g/mol
• Exact Mass: 753.27
• IUPAC Name: (2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
• SMILES: CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COC(c1cccc(Cl)c1)c1cccc(Cl)c1
• InChI: InChI=1S/C38H45Cl2N5O7/c1-38(2,3)44-36(50)30-16-9-17-45(30)37(51)33(48)28(18-23-10-5-4-6-11-23)43-35(49)29(21-31(41)46)42-32(47)22-52-34(24-12-7-14-26(39)19-24)25-13-8-15-27(40)20-25/h4-8,10-15,19-20,28-30,33-34,48H,9,16-18,21-22H2,1-3H3,(H2,41,46)(H,42,47)(H,43,49)(H,44,50)/t28-,29-,30-,33-/m0/s1
• InChIKey: PQEXYHYKVLEQDW-ZGDGUDBWSA-N
• XLogP: 3.45
• TPSA: 180.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.71
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide (CID 501785) is (2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide is CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COC(c1cccc(Cl)c1)c1cccc(Cl)c1.

What is the InChIKey of (2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide?

The InChIKey is PQEXYHYKVLEQDW-ZGDGUDBWSA-N. The full InChI is InChI=1S/C38H45Cl2N5O7/c1-38(2,3)44-36(50)30-16-9-17-45(30)37(51)33(48)28(18-23-10-5-4-6-11-23)43-35(49)29(21-31(41)46)42-32(47)22-52-34(24-12-7-14-26(39)19-24)25-13-8-15-27(40)20-25/h4-8,10-15,19-20,28-30,33-34,48H,9,16-18,21-22H2,1-3H3,(H2,41,46)(H,42,47)(H,43,49)(H,44,50)/t28-,29-,30-,33-/m0/s1.

What are the key properties of (2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide?

(2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide has a molecular weight of 754.71 g/mol, XLogP of 3.45, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[bis(3-chlorophenyl)methoxy]acetyl]amino]-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 501785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).