(2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide

C44H39N3O3S2 — CID 70002482

IUPAC(2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide
SMILESN#CCCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C44H39N3O3S2/c45-28-15-29-46(32-34-16-5-1-6-17-34)43(48)42-31-40(33-47(42)52(49,50)41-27-26-35-18-13-14-19-36(35)30-41)51-44(37-20-7-2-8-21-37,38-22-9-3-10-23-38)39-24-11-4-12-25-39/h1-14,16-27,30,40,42H,15,29,31-33H2/t40-,42+/m1/s1
InChIKeyZCLTVSHXUKKVBN-AYTHJNNVSA-N
MW721.95 g/mol
LogP8.64
Rot. Bonds12

About (2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide

(2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide (PubChem CID 70002482) has the molecular formula C44H39N3O3S2 and a molecular weight of 721.95 g/mol. Its IUPAC name is (2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide
PubChem CID70002482
Molecular FormulaC44H39N3O3S2
Molecular Weight721.95 g/mol
Exact Mass721.24
IUPAC Name(2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide
SMILESN#CCCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C44H39N3O3S2/c45-28-15-29-46(32-34-16-5-1-6-17-34)43(48)42-31-40(33-47(42)52(49,50)41-27-26-35-18-13-14-19-36(35)30-41)51-44(37-20-7-2-8-21-37,38-22-9-3-10-23-38)39-24-11-4-12-25-39/h1-14,16-27,30,40,42H,15,29,31-33H2/t40-,42+/m1/s1
InChIKeyZCLTVSHXUKKVBN-AYTHJNNVSA-N
XLogP8.64
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.95
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol
CID 69433592
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine
CID 23519861
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate
CID 86584832
tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate
CID 70001493
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937
(2S)-N-(2-cyanoethyl)-N-methyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 8779806
2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 70000590
S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate
CID 141072281
methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
CID 141046954
methyl (2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate
CID 69431309
methyl 1-methylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxylate
CID 70003324
(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 18618295

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide (CID 70002482) is (2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide is N#CCCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is ZCLTVSHXUKKVBN-AYTHJNNVSA-N. The full InChI is InChI=1S/C44H39N3O3S2/c45-28-15-29-46(32-34-16-5-1-6-17-34)43(48)42-31-40(33-47(42)52(49,50)41-27-26-35-18-13-14-19-36(35)30-41)51-44(37-20-7-2-8-21-37,38-22-9-3-10-23-38)39-24-11-4-12-25-39/h1-14,16-27,30,40,42H,15,29,31-33H2/t40-,42+/m1/s1.
What are the key properties of (2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide?
(2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 721.95 g/mol, XLogP of 8.64, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70002482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).