2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid

C31H42ClN3O7 — CID 68604099

About 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid

2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid (PubChem CID 68604099) has the molecular formula C31H42ClN3O7 and a molecular weight of 604.14 g/mol. Its IUPAC name is 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
• PubChem CID: 68604099
• Molecular Formula: C31H42ClN3O7
• Molecular Weight: 604.14 g/mol
• Exact Mass: 603.27
• IUPAC Name: 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
• SMILES: CN(C(=O)OC(C)(C)C)[C@H](CNC(=O)c1cccc([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)c1)C[C@H]1CCCOC1
• InChI: InChI=1S/C31H42ClN3O7/c1-31(2,3)42-30(39)35(4)26(16-21-8-7-14-40-20-21)19-34-28(36)24-11-5-9-22(17-24)27(41-15-13-33-29(37)38)23-10-6-12-25(32)18-23/h5-6,9-12,17-18,21,26-27,33H,7-8,13-16,19-20H2,1-4H3,(H,34,36)(H,37,38)/t21-,26+,27-/m1/s1
• InChIKey: KSZJDDTYMHAITQ-COFKYPDJSA-N
• XLogP: 5.50
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.14
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
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)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?

The IUPAC name of 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid (CID 68604099) is 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?

The canonical SMILES for 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid is CN(C(=O)OC(C)(C)C)[C@H](CNC(=O)c1cccc([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)c1)C[C@H]1CCCOC1.

What is the InChIKey of 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?

The InChIKey is KSZJDDTYMHAITQ-COFKYPDJSA-N. The full InChI is InChI=1S/C31H42ClN3O7/c1-31(2,3)42-30(39)35(4)26(16-21-8-7-14-40-20-21)19-34-28(36)24-11-5-9-22(17-24)27(41-15-13-33-29(37)38)23-10-6-12-25(32)18-23/h5-6,9-12,17-18,21,26-27,33H,7-8,13-16,19-20H2,1-4H3,(H,34,36)(H,37,38)/t21-,26+,27-/m1/s1.

What are the key properties of 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid?

2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid has a molecular weight of 604.14 g/mol, XLogP of 5.50, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(R)-(3-chlorophenyl)-[3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 68604099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).