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

C35H49N5O5 — CID 69359413

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

3-[acetyl(propyl)amino]-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69359413) has the molecular formula C35H49N5O5 and a molecular weight of 619.81 g/mol. Its IUPAC name is 3-[acetyl(propyl)amino]-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-[acetyl(propyl)amino]-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 69359413
• Molecular Formula: C35H49N5O5
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.37
• IUPAC Name: 3-[acetyl(propyl)amino]-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CCCN(C(C)=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C35H49N5O5/c1-4-17-39(25(3)41)29-20-27(21-30(22-29)40-18-11-16-33(40)43)35(45)38-31(19-26-12-7-5-8-13-26)32(42)23-36-24(2)34(44)37-28-14-9-6-10-15-28/h5,7-8,12-13,20-22,24,28,31-32,36,42H,4,6,9-11,14-19,23H2,1-3H3,(H,37,44)(H,38,45)/t24-,31-,32+/m0/s1
• InChIKey: QYUZUZAQDLVTAC-JPBRBXQBSA-N
• XLogP: 3.71
• TPSA: 131.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[acetyl(propyl)amino]-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 69359413) is 3-[acetyl(propyl)amino]-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide.

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

The canonical SMILES for 3-[acetyl(propyl)amino]-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CCCN(C(C)=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1.

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

The InChIKey is QYUZUZAQDLVTAC-JPBRBXQBSA-N. The full InChI is InChI=1S/C35H49N5O5/c1-4-17-39(25(3)41)29-20-27(21-30(22-29)40-18-11-16-33(40)43)35(45)38-31(19-26-12-7-5-8-13-26)32(42)23-36-24(2)34(44)37-28-14-9-6-10-15-28/h5,7-8,12-13,20-22,24,28,31-32,36,42H,4,6,9-11,14-19,23H2,1-3H3,(H,37,44)(H,38,45)/t24-,31-,32+/m0/s1.

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

3-[acetyl(propyl)amino]-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 619.81 g/mol, XLogP of 3.71, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[acetyl(propyl)amino]-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 69359413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).