methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C34H43Cl2N3O6 — CID 156884301

About methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 156884301) has the molecular formula C34H43Cl2N3O6 and a molecular weight of 660.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• PubChem CID: 156884301
• Molecular Formula: C34H43Cl2N3O6
• Molecular Weight: 660.64 g/mol
• Exact Mass: 659.25
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
• SMILES: COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(c1cccc(Cl)c1)C(C)(C)c1cccc(Cl)c1
• InChI: InChI=1S/C34H43Cl2N3O6/c1-34(2,24-12-8-14-26(36)20-24)29(22-11-7-13-25(35)18-22)45-33(43)39-27(17-21-9-5-4-6-10-21)31(41)38-28(32(42)44-3)19-23-15-16-37-30(23)40/h7-8,11-14,18,20-21,23,27-29H,4-6,9-10,15-17,19H2,1-3H3,(H,37,40)(H,38,41)(H,39,43)/t23-,27-,28-,29?/m0/s1
• InChIKey: ZBFQDNXUPSIRIE-KFXQVUKOSA-N
• XLogP: 6.26
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 156884301) is methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(c1cccc(Cl)c1)C(C)(C)c1cccc(Cl)c1.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

The InChIKey is ZBFQDNXUPSIRIE-KFXQVUKOSA-N. The full InChI is InChI=1S/C34H43Cl2N3O6/c1-34(2,24-12-8-14-26(36)20-24)29(22-11-7-13-25(35)18-22)45-33(43)39-27(17-21-9-5-4-6-10-21)31(41)38-28(32(42)44-3)19-23-15-16-37-30(23)40/h7-8,11-14,18,20-21,23,27-29H,4-6,9-10,15-17,19H2,1-3H3,(H,37,40)(H,38,41)(H,39,43)/t23-,27-,28-,29?/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?

methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 660.64 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 156884301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).