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

C33H45F2N3O2S — CID 134174619

IUPAC2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate
SMILESCS(C)(C)CCOC(=O)NCCCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C33H45F2N3O2S/c1-41(2,3)20-19-40-33(39)37-18-10-17-36-32(26-13-8-5-9-14-26)31-21-27(29-22-28(34)15-16-30(29)35)24-38(31)23-25-11-6-4-7-12-25/h4,6-7,11-12,15-16,21-22,24,26,32,36H,5,8-10,13-14,17-20,23H2,1-3H3,(H,37,39)/t32-/m1/s1
InChIKeyMSQOECZCLUHVGO-JGCGQSQUSA-N
MW585.81 g/mol
LogP7.50
Rot. Bonds13

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

2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate (PubChem CID 134174619) has the molecular formula C33H45F2N3O2S and a molecular weight of 585.81 g/mol. Its IUPAC name is 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate.

Molecular Properties

Compound Name2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate
PubChem CID134174619
Molecular FormulaC33H45F2N3O2S
Molecular Weight585.81 g/mol
Exact Mass585.32
IUPAC Name2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate
SMILESCS(C)(C)CCOC(=O)NCCCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C33H45F2N3O2S/c1-41(2,3)20-19-40-33(39)37-18-10-17-36-32(26-13-8-5-9-14-26)31-21-27(29-22-28(34)15-16-30(29)35)24-38(31)23-25-11-6-4-7-12-25/h4,6-7,11-12,15-16,21-22,24,26,32,36H,5,8-10,13-14,17-20,23H2,1-3H3,(H,37,39)/t32-/m1/s1
InChIKeyMSQOECZCLUHVGO-JGCGQSQUSA-N
XLogP7.50
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.81
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate?
The IUPAC name of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate (CID 134174619) is 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate.
What is the SMILES notation for 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate?
The canonical SMILES for 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate is CS(C)(C)CCOC(=O)NCCCN[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCCCC1.
What is the InChIKey of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate?
The InChIKey is MSQOECZCLUHVGO-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H45F2N3O2S/c1-41(2,3)20-19-40-33(39)37-18-10-17-36-32(26-13-8-5-9-14-26)31-21-27(29-22-28(34)15-16-30(29)35)24-38(31)23-25-11-6-4-7-12-25/h4,6-7,11-12,15-16,21-22,24,26,32,36H,5,8-10,13-14,17-20,23H2,1-3H3,(H,37,39)/t32-/m1/s1.
What are the key properties of 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate?
2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate has a molecular weight of 585.81 g/mol, XLogP of 7.50, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trimethyl-λ4-sulfanyl)ethyl N-[3-[[(R)-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-cyclohexylmethyl]amino]propyl]carbamate is sourced from PubChem (CID 134174619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).