(2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide

C29H30N2O3S — CID 23975083

IUPAC(2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@]2(C(=O)NC3CC3)CC(=O)N(Cc3ccccc3)[C@@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C29H30N2O3S/c1-20-7-15-25(16-8-20)35-29(28(34)30-24-13-14-24)17-26(33)31(18-21-5-3-2-4-6-21)27(29)23-11-9-22(19-32)10-12-23/h2-12,15-16,24,27,32H,13-14,17-19H2,1H3,(H,30,34)/t27-,29-/m1/s1
InChIKeySLIWFAODPWSFBT-XRKRLSELSA-N
MW486.64 g/mol
LogP4.77
Rot. Bonds8

About (2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide

(2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 23975083) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is (2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
PubChem CID23975083
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Name(2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@]2(C(=O)NC3CC3)CC(=O)N(Cc3ccccc3)[C@@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C29H30N2O3S/c1-20-7-15-25(16-8-20)35-29(28(34)30-24-13-14-24)17-26(33)31(18-21-5-3-2-4-6-21)27(29)23-11-9-22(19-32)10-12-23/h2-12,15-16,24,27,32H,13-14,17-19H2,1H3,(H,30,34)/t27-,29-/m1/s1
InChIKeySLIWFAODPWSFBT-XRKRLSELSA-N
XLogP4.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide (CID 23975083) is (2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide is Cc1ccc(S[C@]2(C(=O)NC3CC3)CC(=O)N(Cc3ccccc3)[C@@H]2c2ccc(CO)cc2)cc1.
What is the InChIKey of (2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SLIWFAODPWSFBT-XRKRLSELSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-20-7-15-25(16-8-20)35-29(28(34)30-24-13-14-24)17-26(33)31(18-21-5-3-2-4-6-21)27(29)23-11-9-22(19-32)10-12-23/h2-12,15-16,24,27,32H,13-14,17-19H2,1H3,(H,30,34)/t27-,29-/m1/s1.
What are the key properties of (2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
(2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-benzyl-N-cyclopropyl-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 23975083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).