tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate

C32H35Cl3F2N4O4S — CID 68837458

About tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate (PubChem CID 68837458) has the molecular formula C32H35Cl3F2N4O4S and a molecular weight of 716.08 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate
• PubChem CID: 68837458
• Molecular Formula: C32H35Cl3F2N4O4S
• Molecular Weight: 716.08 g/mol
• Exact Mass: 714.14
• IUPAC Name: tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@H](Cc1cnc(N2CC[C@@H](Oc3c(F)ccc(Cl)c3F)C2)s1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
• InChI: InChI=1S/C32H35Cl3F2N4O4S/c1-32(2,3)45-31(43)39-14-19(29(42)41(20-7-8-20)16-18-5-4-6-23(33)26(18)35)13-22-15-38-30(46-22)40-12-11-21(17-40)44-28-25(36)10-9-24(34)27(28)37/h4-6,9-10,15,19-21H,7-8,11-14,16-17H2,1-3H3,(H,39,43)/t19-,21+/m0/s1
• InChIKey: MLGISBYJLWAIJA-PZJWPPBQSA-N
• XLogP: 7.91
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.08
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate (CID 68837458) is tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NC[C@H](Cc1cnc(N2CC[C@@H](Oc3c(F)ccc(Cl)c3F)C2)s1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate?

The InChIKey is MLGISBYJLWAIJA-PZJWPPBQSA-N. The full InChI is InChI=1S/C32H35Cl3F2N4O4S/c1-32(2,3)45-31(43)39-14-19(29(42)41(20-7-8-20)16-18-5-4-6-23(33)26(18)35)13-22-15-38-30(46-22)40-12-11-21(17-40)44-28-25(36)10-9-24(34)27(28)37/h4-6,9-10,15,19-21H,7-8,11-14,16-17H2,1-3H3,(H,39,43)/t19-,21+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate?

tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate has a molecular weight of 716.08 g/mol, XLogP of 7.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[[2-[(3R)-3-(3-chloro-2,6-difluorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]methyl]-3-[cyclopropyl-[(2,3-dichlorophenyl)methyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 68837458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).