(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide

C33H32N4O3S — CID 45221465

IUPAC(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3cccc(Oc4ccccc4)c3)C2)cc1
InChIInChI=1S/C33H32N4O3S/c1-39-26-13-15-29(16-14-26)41-30-19-31(33(38)34-20-25-22-36-17-6-5-12-32(36)35-25)37(23-30)21-24-8-7-11-28(18-24)40-27-9-3-2-4-10-27/h2-18,22,30-31H,19-21,23H2,1H3,(H,34,38)/t30-,31+/m1/s1
InChIKeyZTPGMVXYIQUDHK-JSOSNVBQSA-N
MW564.71 g/mol
LogP6.19
Rot. Bonds10

About (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 45221465) has the molecular formula C33H32N4O3S and a molecular weight of 564.71 g/mol. Its IUPAC name is (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID45221465
Molecular FormulaC33H32N4O3S
Molecular Weight564.71 g/mol
Exact Mass564.22
IUPAC Name(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3cccc(Oc4ccccc4)c3)C2)cc1
InChIInChI=1S/C33H32N4O3S/c1-39-26-13-15-29(16-14-26)41-30-19-31(33(38)34-20-25-22-36-17-6-5-12-32(36)35-25)37(23-30)21-24-8-7-11-28(18-24)40-27-9-3-2-4-10-27/h2-18,22,30-31H,19-21,23H2,1H3,(H,34,38)/t30-,31+/m1/s1
InChIKeyZTPGMVXYIQUDHK-JSOSNVBQSA-N
XLogP6.19
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42431522
(2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 118757296
(2S,4R)-1-(furan-2-ylmethyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42381742
(2S,4R)-1-[(2,5-difluorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42166845
(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 45189119
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 42499482
(2S,4S)-1-benzyl-N-ethyl-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45249488
(2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 126467651
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4S)-1-[(2,6-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
CID 45180055
[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 118756830
(2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 98247770

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 45221465) is (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3cccc(Oc4ccccc4)c3)C2)cc1.
What is the InChIKey of (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZTPGMVXYIQUDHK-JSOSNVBQSA-N. The full InChI is InChI=1S/C33H32N4O3S/c1-39-26-13-15-29(16-14-26)41-30-19-31(33(38)34-20-25-22-36-17-6-5-12-32(36)35-25)37(23-30)21-24-8-7-11-28(18-24)40-27-9-3-2-4-10-27/h2-18,22,30-31H,19-21,23H2,1H3,(H,34,38)/t30-,31+/m1/s1.
What are the key properties of (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 564.71 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45221465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).