2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate

C33H44ClF2N3O3S — CID 134175097

About 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate

2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate (PubChem CID 134175097) has the molecular formula C33H44ClF2N3O3S and a molecular weight of 636.25 g/mol. Its IUPAC name is 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate.

Molecular Properties

• Compound Name: 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate
• PubChem CID: 134175097
• Molecular Formula: C33H44ClF2N3O3S
• Molecular Weight: 636.25 g/mol
• Exact Mass: 635.28
• IUPAC Name: 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCCS(C)(C)C)C(=O)CCl
• InChI: InChI=1S/C33H44ClF2N3O3S/c1-33(2,3)31(39(30(40)21-34)16-10-15-37-32(41)42-17-18-43(4,5)6)29-19-25(27-20-26(35)13-14-28(27)36)23-38(29)22-24-11-8-7-9-12-24/h7-9,11-14,19-20,23,31H,10,15-18,21-22H2,1-6H3,(H,37,41)/t31-/m0/s1
• InChIKey: DNGCCHHUOZPCMI-HKBQPEDESA-N
• XLogP: 7.45
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.25
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate?

The IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate (CID 134175097) is 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate.

What is the SMILES notation for 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate?

The canonical SMILES for 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCCS(C)(C)C)C(=O)CCl.

What is the InChIKey of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate?

The InChIKey is DNGCCHHUOZPCMI-HKBQPEDESA-N. The full InChI is InChI=1S/C33H44ClF2N3O3S/c1-33(2,3)31(39(30(40)21-34)16-10-15-37-32(41)42-17-18-43(4,5)6)29-19-25(27-20-26(35)13-14-28(27)36)23-38(29)22-24-11-8-7-9-12-24/h7-9,11-14,19-20,23,31H,10,15-18,21-22H2,1-6H3,(H,37,41)/t31-/m0/s1.

What are the key properties of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate?

2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate has a molecular weight of 636.25 g/mol, XLogP of 7.45, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-chloroacetyl)amino]propyl]carbamate is sourced from PubChem (CID 134175097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).