2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C27H45Cl3N4O8 — CID 129106952

About 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 129106952) has the molecular formula C27H45Cl3N4O8 and a molecular weight of 660.04 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 129106952
• Molecular Formula: C27H45Cl3N4O8
• Molecular Weight: 660.04 g/mol
• Exact Mass: 658.23
• IUPAC Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: COC(CC1CCCO1)CC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C
• InChI: InChI=1S/C27H45Cl3N4O8/c1-16(2)21(32-25(38)42-26(4,5)14-19(39-6)13-18-9-8-12-40-18)22(35)31-17(3)23(36)34-11-7-10-20(33-34)24(37)41-15-27(28,29)30/h16-21,33H,7-15H2,1-6H3,(H,31,35)(H,32,38)/t17-,18?,19?,20-,21-/m0/s1
• InChIKey: UWPHAMVWQIJFPQ-WMCAYINRSA-N
• XLogP: 3.40
• TPSA: 144.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.04
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 129106952) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is COC(CC1CCCO1)CC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C.

What is the InChIKey of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is UWPHAMVWQIJFPQ-WMCAYINRSA-N. The full InChI is InChI=1S/C27H45Cl3N4O8/c1-16(2)21(32-25(38)42-26(4,5)14-19(39-6)13-18-9-8-12-40-18)22(35)31-17(3)23(36)34-11-7-10-20(33-34)24(37)41-15-27(28,29)30/h16-21,33H,7-15H2,1-6H3,(H,31,35)(H,32,38)/t17-,18?,19?,20-,21-/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 660.04 g/mol, XLogP of 3.40, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 129106952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).