2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

C31H49ClN4O7 — CID 68713249

About 2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (PubChem CID 68713249) has the molecular formula C31H49ClN4O7 and a molecular weight of 625.21 g/mol. Its IUPAC name is 2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• PubChem CID: 68713249
• Molecular Formula: C31H49ClN4O7
• Molecular Weight: 625.21 g/mol
• Exact Mass: 624.33
• IUPAC Name: 2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• SMILES: CN(C[C@@H](C[C@H]1CCCC[C@@H]1O)NC(=O)N1CCCC([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H49ClN4O7/c1-31(2,3)43-30(41)35(4)20-25(18-21-9-5-6-13-26(21)37)34-28(38)36-15-8-11-23(19-36)27(42-16-14-33-29(39)40)22-10-7-12-24(32)17-22/h7,10,12,17,21,23,25-27,33,37H,5-6,8-9,11,13-16,18-20H2,1-4H3,(H,34,38)(H,39,40)/t21-,23?,25-,26+,27+/m1/s1
• InChIKey: XPWXLDAOZGNRPF-DXLWAEFVSA-N
• XLogP: 5.26
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.21
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The IUPAC name of 2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (CID 68713249) is 2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The canonical SMILES for 2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid is CN(C[C@@H](C[C@H]1CCCC[C@@H]1O)NC(=O)N1CCCC([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)C1)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The InChIKey is XPWXLDAOZGNRPF-DXLWAEFVSA-N. The full InChI is InChI=1S/C31H49ClN4O7/c1-31(2,3)43-30(41)35(4)20-25(18-21-9-5-6-13-26(21)37)34-28(38)36-15-8-11-23(19-36)27(42-16-14-33-29(39)40)22-10-7-12-24(32)17-22/h7,10,12,17,21,23,25-27,33,37H,5-6,8-9,11,13-16,18-20H2,1-4H3,(H,34,38)(H,39,40)/t21-,23?,25-,26+,27+/m1/s1.

What are the key properties of 2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid has a molecular weight of 625.21 g/mol, XLogP of 5.26, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(R)-(3-chlorophenyl)-[1-[[(2R)-1-[(1R,2S)-2-hydroxycyclohexyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 68713249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).