N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

C36H45FN8O5S — CID 53374479

IUPACN-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NS(=O)(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C
InChIInChI=1S/C36H45FN8O5S/c1-24(38-5)32(46)41-31(36(2,3)4)34(48)45-21-27(42-51(49,50)29-10-7-6-8-11-29)20-28(45)22-43(19-16-25-12-14-26(37)15-13-25)33(47)30-23-44-18-9-17-39-35(44)40-30/h6-15,17-18,23-24,27-28,31,38,42H,16,19-22H2,1-5H3,(H,41,46)/t24-,27-,28-,31+/m0/s1
InChIKeyYUHUOXMOKXXRRZ-DHKSYCEHSA-N
MW720.87 g/mol
LogP2.64
Rot. Bonds13

About N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide (PubChem CID 53374479) has the molecular formula C36H45FN8O5S and a molecular weight of 720.87 g/mol. Its IUPAC name is N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
PubChem CID53374479
Molecular FormulaC36H45FN8O5S
Molecular Weight720.87 g/mol
Exact Mass720.32
IUPAC NameN-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NS(=O)(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C
InChIInChI=1S/C36H45FN8O5S/c1-24(38-5)32(46)41-31(36(2,3)4)34(48)45-21-27(42-51(49,50)29-10-7-6-8-11-29)20-28(45)22-43(19-16-25-12-14-26(37)15-13-25)33(47)30-23-44-18-9-17-39-35(44)40-30/h6-15,17-18,23-24,27-28,31,38,42H,16,19-22H2,1-5H3,(H,41,46)/t24-,27-,28-,31+/m0/s1
InChIKeyYUHUOXMOKXXRRZ-DHKSYCEHSA-N
XLogP2.64
TPSA158.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.87
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide (CID 53374479) is N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NS(=O)(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1)C(C)(C)C.
What is the InChIKey of N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is YUHUOXMOKXXRRZ-DHKSYCEHSA-N. The full InChI is InChI=1S/C36H45FN8O5S/c1-24(38-5)32(46)41-31(36(2,3)4)34(48)45-21-27(42-51(49,50)29-10-7-6-8-11-29)20-28(45)22-43(19-16-25-12-14-26(37)15-13-25)33(47)30-23-44-18-9-17-39-35(44)40-30/h6-15,17-18,23-24,27-28,31,38,42H,16,19-22H2,1-5H3,(H,41,46)/t24-,27-,28-,31+/m0/s1.
What are the key properties of N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide?
N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 720.87 g/mol, XLogP of 2.64, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-(benzenesulfonamido)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 53374479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).