2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

C29H45ClN4O7 — CID 91178185

About 2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid

2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (PubChem CID 91178185) has the molecular formula C29H45ClN4O7 and a molecular weight of 597.15 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• PubChem CID: 91178185
• Molecular Formula: C29H45ClN4O7
• Molecular Weight: 597.15 g/mol
• Exact Mass: 596.30
• IUPAC Name: 2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
• SMILES: CC(C)(C)OC(=O)NC(CNC(=O)[C@H]1CCC(C(OCCNC(=O)O)c2cccc(Cl)c2)CN1)C[C@H]1CCCOC1
• InChI: InChI=1S/C29H45ClN4O7/c1-29(2,3)41-28(38)34-23(14-19-6-5-12-39-18-19)17-33-26(35)24-10-9-21(16-32-24)25(40-13-11-31-27(36)37)20-7-4-8-22(30)15-20/h4,7-8,15,19,21,23-25,31-32H,5-6,9-14,16-18H2,1-3H3,(H,33,35)(H,34,38)(H,36,37)/t19-,21?,23?,24-,25?/m1/s1
• InChIKey: UEPATVKSOMUVSJ-HGADJKFWSA-N
• XLogP: 3.86
• TPSA: 147.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.15
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The IUPAC name of 2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid (CID 91178185) is 2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The canonical SMILES for 2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid is CC(C)(C)OC(=O)NC(CNC(=O)[C@H]1CCC(C(OCCNC(=O)O)c2cccc(Cl)c2)CN1)C[C@H]1CCCOC1.

What is the InChIKey of 2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

The InChIKey is UEPATVKSOMUVSJ-HGADJKFWSA-N. The full InChI is InChI=1S/C29H45ClN4O7/c1-29(2,3)41-28(38)34-23(14-19-6-5-12-39-18-19)17-33-26(35)24-10-9-21(16-32-24)25(40-13-11-31-27(36)37)20-7-4-8-22(30)15-20/h4,7-8,15,19,21,23-25,31-32H,5-6,9-14,16-18H2,1-3H3,(H,33,35)(H,34,38)(H,36,37)/t19-,21?,23?,24-,25?/m1/s1.

What are the key properties of 2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid?

2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid has a molecular weight of 597.15 g/mol, XLogP of 3.86, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)-[(6R)-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 91178185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).