3-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

C30H41N5O4 — CID 69356617

About 3-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-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 69356617) has the molecular formula C30H41N5O4 and a molecular weight of 535.69 g/mol. Its IUPAC name is 3-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-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: 69356617
• Molecular Formula: C30H41N5O4
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.32
• IUPAC Name: 3-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: C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H41N5O4/c1-20(29(38)33-24-11-6-3-7-12-24)32-19-27(36)26(15-21-9-4-2-5-10-21)34-30(39)22-16-23(31)18-25(17-22)35-14-8-13-28(35)37/h2,4-5,9-10,16-18,20,24,26-27,32,36H,3,6-8,11-15,19,31H2,1H3,(H,33,38)(H,34,39)/t20-,26-,27-/m0/s1
• InChIKey: KVRNHBIHMPDHKR-RZDWPUGNSA-N
• XLogP: 2.52
• TPSA: 136.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-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-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 69356617) is 3-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-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-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 C[C@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N)cc(N2CCCC2=O)c1)C(=O)NC1CCCCC1.

What is the InChIKey of 3-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 KVRNHBIHMPDHKR-RZDWPUGNSA-N. The full InChI is InChI=1S/C30H41N5O4/c1-20(29(38)33-24-11-6-3-7-12-24)32-19-27(36)26(15-21-9-4-2-5-10-21)34-30(39)22-16-23(31)18-25(17-22)35-14-8-13-28(35)37/h2,4-5,9-10,16-18,20,24,26-27,32,36H,3,6-8,11-15,19,31H2,1H3,(H,33,38)(H,34,39)/t20-,26-,27-/m0/s1.

What are the key properties of 3-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-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 535.69 g/mol, XLogP of 2.52, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-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 69356617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).