tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C26H40Cl2N2O6 — CID 175092877

About tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 175092877) has the molecular formula C26H40Cl2N2O6 and a molecular weight of 547.52 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 175092877
• Molecular Formula: C26H40Cl2N2O6
• Molecular Weight: 547.52 g/mol
• Exact Mass: 546.23
• IUPAC Name: tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: Cc1ccc(C(CCCl)(CCCl)OC(N)=O)cc1C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H40Cl2N2O6/c1-17-8-9-19(26(10-12-27,11-13-28)35-22(29)32)14-18(17)15-20(16-21(31)34-24(2,3)4)30-23(33)36-25(5,6)7/h8-9,14,20H,10-13,15-16H2,1-7H3,(H2,29,32)(H,30,33)/t20-/m0/s1
• InChIKey: BIMDSSXMXAXGQY-FQEVSTJZSA-N
• XLogP: 5.71
• TPSA: 116.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 175092877) is tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1ccc(C(CCCl)(CCCl)OC(N)=O)cc1C[C@@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is BIMDSSXMXAXGQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H40Cl2N2O6/c1-17-8-9-19(26(10-12-27,11-13-28)35-22(29)32)14-18(17)15-20(16-21(31)34-24(2,3)4)30-23(33)36-25(5,6)7/h8-9,14,20H,10-13,15-16H2,1-7H3,(H2,29,32)(H,30,33)/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 547.52 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 175092877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).