4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide

C34H44ClN5O5 — CID 69359042

About 4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide

4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69359042) has the molecular formula C34H44ClN5O5 and a molecular weight of 638.21 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 69359042
• Molecular Formula: C34H44ClN5O5
• Molecular Weight: 638.21 g/mol
• Exact Mass: 637.30
• IUPAC Name: 4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide
• SMILES: C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N2CCCC2=O)c(Cl)c(N2CCCC2=O)c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C34H44ClN5O5/c1-22(33(44)37-25-12-6-3-7-13-25)36-21-29(41)26(18-23-10-4-2-5-11-23)38-34(45)24-19-27(39-16-8-14-30(39)42)32(35)28(20-24)40-17-9-15-31(40)43/h2,4-5,10-11,19-20,22,25-26,29,36,41H,3,6-9,12-18,21H2,1H3,(H,37,44)(H,38,45)/t22-,26-,29+/m0/s1
• InChIKey: LEBXOHJXAKSRNH-ALYLKEMTSA-N
• XLogP: 3.72
• TPSA: 131.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.21
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of 4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide (CID 69359042) is 4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for 4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for 4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide is C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N2CCCC2=O)c(Cl)c(N2CCCC2=O)c1)C(=O)NC1CCCCC1.

What is the InChIKey of 4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is LEBXOHJXAKSRNH-ALYLKEMTSA-N. The full InChI is InChI=1S/C34H44ClN5O5/c1-22(33(44)37-25-12-6-3-7-13-25)36-21-29(41)26(18-23-10-4-2-5-11-23)38-34(45)24-19-27(39-16-8-14-30(39)42)32(35)28(20-24)40-17-9-15-31(40)43/h2,4-5,10-11,19-20,22,25-26,29,36,41H,3,6-9,12-18,21H2,1H3,(H,37,44)(H,38,45)/t22-,26-,29+/m0/s1.

What are the key properties of 4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide?

4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 638.21 g/mol, XLogP of 3.72, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,5-bis(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 69359042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).