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

C33H45N5O5 — CID 69358320

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

3-[acetyl(methyl)amino]-N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 69358320) has the molecular formula C33H45N5O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is 3-[acetyl(methyl)amino]-N-[(2S,3S)-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(methyl)amino]-N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 69358320
• Molecular Formula: C33H45N5O5
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.34
• IUPAC Name: 3-[acetyl(methyl)amino]-N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CC(=O)N(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C33H45N5O5/c1-22(32(42)35-26-13-8-5-9-14-26)34-21-30(40)29(17-24-11-6-4-7-12-24)36-33(43)25-18-27(37(3)23(2)39)20-28(19-25)38-16-10-15-31(38)41/h4,6-7,11-12,18-20,22,26,29-30,34,40H,5,8-10,13-17,21H2,1-3H3,(H,35,42)(H,36,43)/t22-,29-,30-/m0/s1
• InChIKey: GSPBIYGQTHJTGX-AXRGIPJOSA-N
• XLogP: 2.93
• TPSA: 131.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(methyl)amino]-N-[(2S,3S)-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(methyl)amino]-N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide (CID 69358320) is 3-[acetyl(methyl)amino]-N-[(2S,3S)-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(methyl)amino]-N-[(2S,3S)-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(methyl)amino]-N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide is CC(=O)N(C)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(methyl)amino]-N-[(2S,3S)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is GSPBIYGQTHJTGX-AXRGIPJOSA-N. The full InChI is InChI=1S/C33H45N5O5/c1-22(32(42)35-26-13-8-5-9-14-26)34-21-30(40)29(17-24-11-6-4-7-12-24)36-33(43)25-18-27(37(3)23(2)39)20-28(19-25)38-16-10-15-31(38)41/h4,6-7,11-12,18-20,22,26,29-30,34,40H,5,8-10,13-17,21H2,1-3H3,(H,35,42)(H,36,43)/t22-,29-,30-/m0/s1.

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

3-[acetyl(methyl)amino]-N-[(2S,3S)-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 591.75 g/mol, XLogP of 2.93, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[acetyl(methyl)amino]-N-[(2S,3S)-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 69358320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).