(2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C54H77N7O10 — CID 58908509

About (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 58908509) has the molecular formula C54H77N7O10 and a molecular weight of 984.25 g/mol. Its IUPAC name is (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• PubChem CID: 58908509
• Molecular Formula: C54H77N7O10
• Molecular Weight: 984.25 g/mol
• Exact Mass: 983.57
• IUPAC Name: (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• SMILES: CCCCC(NC(=O)C(CCCC)NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)C1CCCC[C@@H]1C(=O)c1ccccc1)C1CCCCC1)C(N)=O
• InChI: InChI=1S/C54H77N7O10/c1-4-7-29-42(49(55)65)59-51(67)43(30-8-5-2)57-45(62)32-56-53(69)48(64)41(20-6-3)58-52(68)44-31-38(71-34-35-21-12-9-13-22-35)33-61(44)54(70)46(36-23-14-10-15-24-36)60-50(66)40-28-19-18-27-39(40)47(63)37-25-16-11-17-26-37/h9,11-13,16-17,21-22,25-26,36,38-44,46H,4-8,10,14-15,18-20,23-24,27-34H2,1-3H3,(H2,55,65)(H,56,69)(H,57,62)(H,58,68)(H,59,67)(H,60,66)/t38-,39+,40?,41?,42?,43?,44+,46?/m1/s1
• InChIKey: CFWQQVBGWMKELW-NUDNWIMWSA-N
• XLogP: 4.73
• TPSA: 252.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.25
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 58908509) is (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is CCCCC(NC(=O)C(CCCC)NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)C1CCCC[C@@H]1C(=O)c1ccccc1)C1CCCCC1)C(N)=O.

What is the InChIKey of (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The InChIKey is CFWQQVBGWMKELW-NUDNWIMWSA-N. The full InChI is InChI=1S/C54H77N7O10/c1-4-7-29-42(49(55)65)59-51(67)43(30-8-5-2)57-45(62)32-56-53(69)48(64)41(20-6-3)58-52(68)44-31-38(71-34-35-21-12-9-13-22-35)33-61(44)54(70)46(36-23-14-10-15-24-36)60-50(66)40-28-19-18-27-39(40)47(63)37-25-16-11-17-26-37/h9,11-13,16-17,21-22,25-26,36,38-44,46H,4-8,10,14-15,18-20,23-24,27-34H2,1-3H3,(H2,55,65)(H,56,69)(H,57,62)(H,58,68)(H,59,67)(H,60,66)/t38-,39+,40?,41?,42?,43?,44+,46?/m1/s1.

What are the key properties of (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

(2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 984.25 g/mol, XLogP of 4.73, 27 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-[[2-[[1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[2-[[(2S)-2-benzoylcyclohexanecarbonyl]amino]-2-cyclohexylacetyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58908509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).