(2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide

C42H49ClF3N5O9S — CID 138720760

IUPAC(2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCN3CCOCC3)C(C)C)N(C(=O)[C@H](Cc3cccc(F)c3)NC(=O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C42H49ClF3N5O9S/c1-26(2)36(37(52)42(45,46)41(56)47-14-15-50-16-18-60-19-17-50)49-39(54)35-23-33(61(57,58)25-27-10-12-32(59-3)13-11-27)24-51(35)40(55)34(21-28-6-4-9-31(44)20-28)48-38(53)29-7-5-8-30(43)22-29/h4-13,20,22,26,33-36H,14-19,21,23-25H2,1-3H3,(H,47,56)(H,48,53)(H,49,54)/t33-,34+,35+,36+/m1/s1
InChIKeyQZDWSKBXMSSTJZ-WISKXVKBSA-N
MW892.39 g/mol
LogP3.21
Rot. Bonds18

About (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide (PubChem CID 138720760) has the molecular formula C42H49ClF3N5O9S and a molecular weight of 892.39 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
PubChem CID138720760
Molecular FormulaC42H49ClF3N5O9S
Molecular Weight892.39 g/mol
Exact Mass891.29
IUPAC Name(2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCN3CCOCC3)C(C)C)N(C(=O)[C@H](Cc3cccc(F)c3)NC(=O)c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C42H49ClF3N5O9S/c1-26(2)36(37(52)42(45,46)41(56)47-14-15-50-16-18-60-19-17-50)49-39(54)35-23-33(61(57,58)25-27-10-12-32(59-3)13-11-27)24-51(35)40(55)34(21-28-6-4-9-31(44)20-28)48-38(53)29-7-5-8-30(43)22-29/h4-13,20,22,26,33-36H,14-19,21,23-25H2,1-3H3,(H,47,56)(H,48,53)(H,49,54)/t33-,34+,35+,36+/m1/s1
InChIKeyQZDWSKBXMSSTJZ-WISKXVKBSA-N
XLogP3.21
TPSA180.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500892.39
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

US10870623, Example 9
CID 134283903
US10870623, Example 8
CID 134283921
US11001555, Example 6
CID 134283950
US11001555, Example 5
CID 134283967
US11001555, Example 7
CID 134283968
US11001555, Example 2
CID 134283985
US11001555, Example 11
CID 134284021
US11001555, Example 14
CID 134284142
US10870623, Example 21
CID 134283867
US10870623, Example 3
CID 134283873
(2S,4R)-1-[(2S)-3-[4-(aminomethyl)phenyl]-2-[(3-chlorobenzoyl)amino]propanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 134283882
US10870623, Example 22
CID 134283883

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide (CID 138720760) is (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCCN3CCOCC3)C(C)C)N(C(=O)[C@H](Cc3cccc(F)c3)NC(=O)c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is QZDWSKBXMSSTJZ-WISKXVKBSA-N. The full InChI is InChI=1S/C42H49ClF3N5O9S/c1-26(2)36(37(52)42(45,46)41(56)47-14-15-50-16-18-60-19-17-50)49-39(54)35-23-33(61(57,58)25-27-10-12-32(59-3)13-11-27)24-51(35)40(55)34(21-28-6-4-9-31(44)20-28)48-38(53)29-7-5-8-30(43)22-29/h4-13,20,22,26,33-36H,14-19,21,23-25H2,1-3H3,(H,47,56)(H,48,53)(H,49,54)/t33-,34+,35+,36+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 892.39 g/mol, XLogP of 3.21, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-(3-fluorophenyl)propanoyl]-N-[(3S)-5,5-difluoro-2-methyl-6-(2-morpholin-4-ylethylamino)-4,6-dioxohexan-3-yl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138720760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).