(2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide

C46H61N5O7 — CID 163601471

About (2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide

(2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide (PubChem CID 163601471) has the molecular formula C46H61N5O7 and a molecular weight of 796.02 g/mol. Its IUPAC name is (2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide
• PubChem CID: 163601471
• Molecular Formula: C46H61N5O7
• Molecular Weight: 796.02 g/mol
• Exact Mass: 795.46
• IUPAC Name: (2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide
• SMILES: Cc1ccc(C[C@@H](NC(=O)[C@@H](CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)CC(C)C)CC2CCCCC2)C(N)=O)cc1
• InChI: InChI=1S/C46H61N5O7/c1-29(2)22-35(26-38(53)24-33-18-20-37(21-19-33)48-46(58)51-39-13-9-8-10-31(39)4)44(56)50-41(28-52)42(54)27-36(23-32-11-6-5-7-12-32)45(57)49-40(43(47)55)25-34-16-14-30(3)15-17-34/h8-10,13-21,29,32,35-36,40-41,52H,5-7,11-12,22-28H2,1-4H3,(H2,47,55)(H,49,57)(H,50,56)(H2,48,51,58)/t35-,36-,40-,41+/m1/s1
• InChIKey: PMCPMFIZEBOHJD-OHKLAEMPSA-N
• XLogP: 6.35
• TPSA: 196.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.02
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide?

The IUPAC name of (2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide (CID 163601471) is (2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide.

What is the SMILES notation for (2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide?

The canonical SMILES for (2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide is Cc1ccc(C[C@@H](NC(=O)[C@@H](CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)CC(C)C)CC2CCCCC2)C(N)=O)cc1.

What is the InChIKey of (2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide?

The InChIKey is PMCPMFIZEBOHJD-OHKLAEMPSA-N. The full InChI is InChI=1S/C46H61N5O7/c1-29(2)22-35(26-38(53)24-33-18-20-37(21-19-33)48-46(58)51-39-13-9-8-10-31(39)4)44(56)50-41(28-52)42(54)27-36(23-32-11-6-5-7-12-32)45(57)49-40(43(47)55)25-34-16-14-30(3)15-17-34/h8-10,13-21,29,32,35-36,40-41,52H,5-7,11-12,22-28H2,1-4H3,(H2,47,55)(H,49,57)(H,50,56)(H2,48,51,58)/t35-,36-,40-,41+/m1/s1.

What are the key properties of (2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide?

(2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide has a molecular weight of 796.02 g/mol, XLogP of 6.35, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,5R)-6-[[(2R)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(cyclohexylmethyl)-1-hydroxy-3,6-dioxohexan-2-yl]-5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-(2-methylpropyl)-4-oxopentanamide is sourced from PubChem (CID 163601471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).