methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate

C31H40N2O7 — CID 102517152

About methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate (PubChem CID 102517152) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
• PubChem CID: 102517152
• Molecular Formula: C31H40N2O7
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.28
• IUPAC Name: methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(OC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CCCCC1
• InChI: InChI=1S/C31H40N2O7/c1-30(2,3)40-29(37)33-25(21-23-16-10-6-11-17-23)27(35)39-31(18-12-7-13-19-31)28(36)32-24(26(34)38-4)20-22-14-8-5-9-15-22/h5-6,8-11,14-17,24-25H,7,12-13,18-21H2,1-4H3,(H,32,36)(H,33,37)/t24-,25+/m1/s1
• InChIKey: BEDBYESWLPOXBR-RPBOFIJWSA-N
• XLogP: 4.27
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate (CID 102517152) is methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(OC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CCCCC1.

What is the InChIKey of methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate?

The InChIKey is BEDBYESWLPOXBR-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-30(2,3)40-29(37)33-25(21-23-16-10-6-11-17-23)27(35)39-31(18-12-7-13-19-31)28(36)32-24(26(34)38-4)20-22-14-8-5-9-15-22/h5-6,8-11,14-17,24-25H,7,12-13,18-21H2,1-4H3,(H,32,36)(H,33,37)/t24-,25+/m1/s1.

What are the key properties of methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate?

methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate has a molecular weight of 552.67 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102517152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).