(2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide

C26H32N4O3S — CID 28740135

IUPAC(2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3ccn[nH]3)N(Cc3ccc(OC)c(C)c3)C2)cc1
InChIInChI=1S/C26H32N4O3S/c1-18-13-19(5-10-25(18)33-4)15-30-17-23(34-22-8-6-21(32-3)7-9-22)14-24(30)26(31)29(2)16-20-11-12-27-28-20/h5-13,23-24H,14-17H2,1-4H3,(H,27,28)/t23-,24+/m1/s1
InChIKeyWLOBCYXZTRQYOG-RPWUZVMVSA-N
MW480.63 g/mol
LogP4.13
Rot. Bonds9

About (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 28740135) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID28740135
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name(2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3ccn[nH]3)N(Cc3ccc(OC)c(C)c3)C2)cc1
InChIInChI=1S/C26H32N4O3S/c1-18-13-19(5-10-25(18)33-4)15-30-17-23(34-22-8-6-21(32-3)7-9-22)14-24(30)26(31)29(2)16-20-11-12-27-28-20/h5-13,23-24H,14-17H2,1-4H3,(H,27,28)/t23-,24+/m1/s1
InChIKeyWLOBCYXZTRQYOG-RPWUZVMVSA-N
XLogP4.13
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide (CID 28740135) is (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide is COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3ccn[nH]3)N(Cc3ccc(OC)c(C)c3)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is WLOBCYXZTRQYOG-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-18-13-19(5-10-25(18)33-4)15-30-17-23(34-22-8-6-21(32-3)7-9-22)14-24(30)26(31)29(2)16-20-11-12-27-28-20/h5-13,23-24H,14-17H2,1-4H3,(H,27,28)/t23-,24+/m1/s1.
What are the key properties of (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 480.63 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 28740135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).