(2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide

C30H34N2O5S2 — CID 98247770

IUPAC(2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccc(OCc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C30H34N2O5S2/c1-36-25-11-13-27(14-12-25)38-28-17-29(30(33)31-24-15-16-39(34,35)21-24)32(19-28)18-22-7-9-26(10-8-22)37-20-23-5-3-2-4-6-23/h2-14,24,28-29H,15-21H2,1H3,(H,31,33)/t24-,28-,29+/m1/s1
InChIKeyRPQOIMLQQOHAOX-USOMCTOXSA-N
MW566.75 g/mol
LogP4.31
Rot. Bonds10

About (2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 98247770) has the molecular formula C30H34N2O5S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is (2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID98247770
Molecular FormulaC30H34N2O5S2
Molecular Weight566.75 g/mol
Exact Mass566.19
IUPAC Name(2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccc(OCc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C30H34N2O5S2/c1-36-25-11-13-27(14-12-25)38-28-17-29(30(33)31-24-15-16-39(34,35)21-24)32(19-28)18-22-7-9-26(10-8-22)37-20-23-5-3-2-4-6-23/h2-14,24,28-29H,15-21H2,1H3,(H,31,33)/t24-,28-,29+/m1/s1
InChIKeyRPQOIMLQQOHAOX-USOMCTOXSA-N
XLogP4.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.75
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 45222431
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 45195698
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42274767
(2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 26343437
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
(2S,4R)-1-benzyl-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
CID 126467651
(2S,4R)-1-[(3-chlorophenyl)methyl]-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 42431522
(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 51727389
(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(4-methoxyphenyl)sulfanyl-1-[(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 45221465
2-(N-benzyl-4-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18144578
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549484

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 98247770) is (2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3ccc(OCc4ccccc4)cc3)C2)cc1.
What is the InChIKey of (2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is RPQOIMLQQOHAOX-USOMCTOXSA-N. The full InChI is InChI=1S/C30H34N2O5S2/c1-36-25-11-13-27(14-12-25)38-28-17-29(30(33)31-24-15-16-39(34,35)21-24)32(19-28)18-22-7-9-26(10-8-22)37-20-23-5-3-2-4-6-23/h2-14,24,28-29H,15-21H2,1H3,(H,31,33)/t24-,28-,29+/m1/s1.
What are the key properties of (2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 566.75 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 98247770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).