2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide

C39H51N7O9 — CID 163483802

About 2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide

2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide (PubChem CID 163483802) has the molecular formula C39H51N7O9 and a molecular weight of 761.88 g/mol. Its IUPAC name is 2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide
• PubChem CID: 163483802
• Molecular Formula: C39H51N7O9
• Molecular Weight: 761.88 g/mol
• Exact Mass: 761.37
• IUPAC Name: 2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)c1ccccc1C(N)=O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C)C(N)=O
• InChI: InChI=1S/C39H51N7O9/c1-3-12-29(33(48)38(53)42-20-31(47)43-23(2)34(40)49)44-37(52)30-19-26(55-22-24-13-6-4-7-14-24)21-46(30)39(54)32(25-15-8-5-9-16-25)45-36(51)28-18-11-10-17-27(28)35(41)50/h4,6-7,10-11,13-14,17-18,23,25-26,29-30,32H,3,5,8-9,12,15-16,19-22H2,1-2H3,(H2,40,49)(H2,41,50)(H,42,53)(H,43,47)(H,44,52)(H,45,51)/t23-,26-,29?,30+,32?/m1/s1
• InChIKey: CGUSXDCNVDIMCR-FKJMQQASSA-N
• XLogP: 0.61
• TPSA: 249.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.88
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide?

The IUPAC name of 2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide (CID 163483802) is 2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide.

What is the SMILES notation for 2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide?

The canonical SMILES for 2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide is CCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)c1ccccc1C(N)=O)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C)C(N)=O.

What is the InChIKey of 2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide?

The InChIKey is CGUSXDCNVDIMCR-FKJMQQASSA-N. The full InChI is InChI=1S/C39H51N7O9/c1-3-12-29(33(48)38(53)42-20-31(47)43-23(2)34(40)49)44-37(52)30-19-26(55-22-24-13-6-4-7-14-24)21-46(30)39(54)32(25-15-8-5-9-16-25)45-36(51)28-18-11-10-17-27(28)35(41)50/h4,6-7,10-11,13-14,17-18,23,25-26,29-30,32H,3,5,8-9,12,15-16,19-22H2,1-2H3,(H2,40,49)(H2,41,50)(H,42,53)(H,43,47)(H,44,52)(H,45,51)/t23-,26-,29?,30+,32?/m1/s1.

What are the key properties of 2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide?

2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide has a molecular weight of 761.88 g/mol, XLogP of 0.61, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-[(2S,4R)-2-[[1-[[2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 163483802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).