N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

C34H49N5O4 — CID 75030068

About N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 75030068) has the molecular formula C34H49N5O4 and a molecular weight of 591.80 g/mol. Its IUPAC name is N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 75030068
• Molecular Formula: C34H49N5O4
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.38
• IUPAC Name: N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CC(C)CNc1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C34H49N5O4/c1-23(2)21-36-28-18-26(19-29(20-28)39-16-10-15-32(39)41)34(43)38-30(17-25-11-6-4-7-12-25)31(40)22-35-24(3)33(42)37-27-13-8-5-9-14-27/h4,6-7,11-12,18-20,23-24,27,30-31,35-36,40H,5,8-10,13-17,21-22H2,1-3H3,(H,37,42)(H,38,43)
• InChIKey: ZQPHLZSMHOLSCJ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 122.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide (CID 75030068) is N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide.

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

The canonical SMILES for N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is CC(C)CNc1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1.

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

The InChIKey is ZQPHLZSMHOLSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O4/c1-23(2)21-36-28-18-26(19-29(20-28)39-16-10-15-32(39)41)34(43)38-30(17-25-11-6-4-7-12-25)31(40)22-35-24(3)33(42)37-27-13-8-5-9-14-27/h4,6-7,11-12,18-20,23-24,27,30-31,35-36,40H,5,8-10,13-17,21-22H2,1-3H3,(H,37,42)(H,38,43).

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

N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 591.80 g/mol, XLogP of 4.01, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 75030068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).