(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide

C35H51N3O5S — CID 140858664

IUPAC(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)NS(C)(=O)=O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C35H51N3O5S/c1-34(2,3)26-19-20-27(43-7)25(21-26)22-36-29-28(35(4,5)6)31(32(39)37-44(8,41)42)38(30(29)23-15-11-9-12-16-23)33(40)24-17-13-10-14-18-24/h9,11-12,15-16,19-21,24,28-31,36H,10,13-14,17-18,22H2,1-8H3,(H,37,39)/t28-,29-,30-,31-/m0/s1
InChIKeyDFIKWNPBOZESAQ-ORYMTKCHSA-N
MW625.88 g/mol
LogP5.72
Rot. Bonds8

About (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide

(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide (PubChem CID 140858664) has the molecular formula C35H51N3O5S and a molecular weight of 625.88 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide
PubChem CID140858664
Molecular FormulaC35H51N3O5S
Molecular Weight625.88 g/mol
Exact Mass625.35
IUPAC Name(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)NS(C)(=O)=O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C35H51N3O5S/c1-34(2,3)26-19-20-27(43-7)25(21-26)22-36-29-28(35(4,5)6)31(32(39)37-44(8,41)42)38(30(29)23-15-11-9-12-16-23)33(40)24-17-13-10-14-18-24/h9,11-12,15-16,19-21,24,28-31,36H,10,13-14,17-18,22H2,1-8H3,(H,37,39)/t28-,29-,30-,31-/m0/s1
InChIKeyDFIKWNPBOZESAQ-ORYMTKCHSA-N
XLogP5.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.88
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide (CID 140858664) is (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide is COc1ccc(C(C)(C)C)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)NS(C)(=O)=O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide?
The InChIKey is DFIKWNPBOZESAQ-ORYMTKCHSA-N. The full InChI is InChI=1S/C35H51N3O5S/c1-34(2,3)26-19-20-27(43-7)25(21-26)22-36-29-28(35(4,5)6)31(32(39)37-44(8,41)42)38(30(29)23-15-11-9-12-16-23)33(40)24-17-13-10-14-18-24/h9,11-12,15-16,19-21,24,28-31,36H,10,13-14,17-18,22H2,1-8H3,(H,37,39)/t28-,29-,30-,31-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide?
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide has a molecular weight of 625.88 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-N-methylsulfonyl-5-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 140858664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).