N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide

C34H46ClF2N3O6S3 — CID 71159514

IUPACN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
SMILESCCCC(CCC)S(=O)(=O)CC(CNS(=O)(=O)c1ccc(Cl)s1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C34H46ClF2N3O6S3/c1-4-8-29(9-5-2)48(43,44)22-26(19-39-49(45,46)33-13-12-32(35)47-33)34(42)40(20-24-11-7-10-23(6-3)14-24)21-31(41)30(38)17-25-15-27(36)18-28(37)16-25/h7,10-16,18,26,29-31,39,41H,4-6,8-9,17,19-22,38H2,1-3H3/t26?,30-,31+/m0/s1
InChIKeyCSRUDKYDWINCOJ-KQNYMCNKSA-N
MW762.41 g/mol
LogP5.48
Rot. Bonds20

About N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide

N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide (PubChem CID 71159514) has the molecular formula C34H46ClF2N3O6S3 and a molecular weight of 762.41 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
PubChem CID71159514
Molecular FormulaC34H46ClF2N3O6S3
Molecular Weight762.41 g/mol
Exact Mass761.22
IUPAC NameN-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide
SMILESCCCC(CCC)S(=O)(=O)CC(CNS(=O)(=O)c1ccc(Cl)s1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C34H46ClF2N3O6S3/c1-4-8-29(9-5-2)48(43,44)22-26(19-39-49(45,46)33-13-12-32(35)47-33)34(42)40(20-24-11-7-10-23(6-3)14-24)21-31(41)30(38)17-25-15-27(36)18-28(37)16-25/h7,10-16,18,26,29-31,39,41H,4-6,8-9,17,19-22,38H2,1-3H3/t26?,30-,31+/m0/s1
InChIKeyCSRUDKYDWINCOJ-KQNYMCNKSA-N
XLogP5.48
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.41
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide?
The IUPAC name of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide (CID 71159514) is N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide?
The canonical SMILES for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide is CCCC(CCC)S(=O)(=O)CC(CNS(=O)(=O)c1ccc(Cl)s1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide?
The InChIKey is CSRUDKYDWINCOJ-KQNYMCNKSA-N. The full InChI is InChI=1S/C34H46ClF2N3O6S3/c1-4-8-29(9-5-2)48(43,44)22-26(19-39-49(45,46)33-13-12-32(35)47-33)34(42)40(20-24-11-7-10-23(6-3)14-24)21-31(41)30(38)17-25-15-27(36)18-28(37)16-25/h7,10-16,18,26,29-31,39,41H,4-6,8-9,17,19-22,38H2,1-3H3/t26?,30-,31+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide?
N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide has a molecular weight of 762.41 g/mol, XLogP of 5.48, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]-N-[(3-ethylphenyl)methyl]-3-heptan-4-ylsulfonylpropanamide is sourced from PubChem (CID 71159514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).