N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide

C37H31F2N5O4S2 — CID 58038944

IUPACN-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide
SMILESO=C(C[C@@H]1CN[C@H](c2nc(C(=O)c3ccc(F)cc3)cs2)C1)c1ccc(C(=O)N[C@@H]2CN[C@H](c3nc(C(=O)c4ccc(F)cc4)cs3)C2)cc1
InChIInChI=1S/C37H31F2N5O4S2/c38-25-9-5-22(6-10-25)33(46)30-18-49-36(43-30)28-13-20(16-40-28)14-32(45)21-1-3-24(4-2-21)35(48)42-27-15-29(41-17-27)37-44-31(19-50-37)34(47)23-7-11-26(39)12-8-23/h1-12,18-20,27-29,40-41H,13-17H2,(H,42,48)/t20-,27+,28+,29+/m1/s1
InChIKeyKYKNXYYPNSBUJR-UFAZYNLISA-N
MW711.82 g/mol
LogP6.10
Rot. Bonds11

About N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide

N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide (PubChem CID 58038944) has the molecular formula C37H31F2N5O4S2 and a molecular weight of 711.82 g/mol. Its IUPAC name is N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide
PubChem CID58038944
Molecular FormulaC37H31F2N5O4S2
Molecular Weight711.82 g/mol
Exact Mass711.18
IUPAC NameN-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide
SMILESO=C(C[C@@H]1CN[C@H](c2nc(C(=O)c3ccc(F)cc3)cs2)C1)c1ccc(C(=O)N[C@@H]2CN[C@H](c3nc(C(=O)c4ccc(F)cc4)cs3)C2)cc1
InChIInChI=1S/C37H31F2N5O4S2/c38-25-9-5-22(6-10-25)33(46)30-18-49-36(43-30)28-13-20(16-40-28)14-32(45)21-1-3-24(4-2-21)35(48)42-27-15-29(41-17-27)37-44-31(19-50-37)34(47)23-7-11-26(39)12-8-23/h1-12,18-20,27-29,40-41H,13-17H2,(H,42,48)/t20-,27+,28+,29+/m1/s1
InChIKeyKYKNXYYPNSBUJR-UFAZYNLISA-N
XLogP6.10
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.82
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Arthrospiramide A
CID 168010382
(2R)-1-(3,4-difluorobenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 50831593
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(2,4-difluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 24857347
(2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
CID 25106824
(2S)-N-[1-[[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide
CID 25106825
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44634194
N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(4-fluorocyclohexa-1,3,5-triene-1-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide
CID 58038924
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 58038949
tert-butyl (2S,4R)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-4-[2-[4-[[(3S,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 58038959
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,4S)-4-[[4-[2-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzoyl]amino]-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58038986
N-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide
CID 58038989
1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 58038996

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide?
The IUPAC name of N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide (CID 58038944) is N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide.
What is the SMILES notation for N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide?
The canonical SMILES for N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide is O=C(C[C@@H]1CN[C@H](c2nc(C(=O)c3ccc(F)cc3)cs2)C1)c1ccc(C(=O)N[C@@H]2CN[C@H](c3nc(C(=O)c4ccc(F)cc4)cs3)C2)cc1.
What is the InChIKey of N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide?
The InChIKey is KYKNXYYPNSBUJR-UFAZYNLISA-N. The full InChI is InChI=1S/C37H31F2N5O4S2/c38-25-9-5-22(6-10-25)33(46)30-18-49-36(43-30)28-13-20(16-40-28)14-32(45)21-1-3-24(4-2-21)35(48)42-27-15-29(41-17-27)37-44-31(19-50-37)34(47)23-7-11-26(39)12-8-23/h1-12,18-20,27-29,40-41H,13-17H2,(H,42,48)/t20-,27+,28+,29+/m1/s1.
What are the key properties of N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide?
N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide has a molecular weight of 711.82 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-[2-[(3R,5S)-5-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetyl]benzamide is sourced from PubChem (CID 58038944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).