(2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C32H41N5O7 — CID 102426143

IUPAC(2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C2(NC(C)=O)Nc3ccccc3O2)C(C)C)C(C)C)cc1
InChIInChI=1S/C32H41N5O7/c1-18(2)26(28(39)32(35-20(5)38)36-23-10-7-8-12-25(23)44-32)33-30(41)24-11-9-17-37(24)31(42)27(19(3)4)34-29(40)21-13-15-22(43-6)16-14-21/h7-8,10,12-16,18-19,24,26-27,36H,9,11,17H2,1-6H3,(H,33,41)(H,34,40)(H,35,38)/t24-,26-,27-,32?/m0/s1
InChIKeyGJCBPDNMHVJTCL-SLNISQMBSA-N
MW607.71 g/mol
LogP2.44
Rot. Bonds11

About (2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 102426143) has the molecular formula C32H41N5O7 and a molecular weight of 607.71 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID102426143
Molecular FormulaC32H41N5O7
Molecular Weight607.71 g/mol
Exact Mass607.30
IUPAC Name(2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C2(NC(C)=O)Nc3ccccc3O2)C(C)C)C(C)C)cc1
InChIInChI=1S/C32H41N5O7/c1-18(2)26(28(39)32(35-20(5)38)36-23-10-7-8-12-25(23)44-32)33-30(41)24-11-9-17-37(24)31(42)27(19(3)4)34-29(40)21-13-15-22(43-6)16-14-21/h7-8,10,12-16,18-19,24,26-27,36H,9,11,17H2,1-6H3,(H,33,41)(H,34,40)(H,35,38)/t24-,26-,27-,32?/m0/s1
InChIKeyGJCBPDNMHVJTCL-SLNISQMBSA-N
XLogP2.44
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide
CID 91509440
N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 72679175
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
1-[2-[(4-acetylbenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide;ethane
CID 144985736
[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate
CID 10768532
4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[1-(5-methoxy-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
CID 70044142
(2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10530236
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 7997539
tert-butyl N-[1-[2-[[1-bis(4-methoxyphenoxy)phosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72678979
4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 60552904
(2S)-N-(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 10747107

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 102426143) is (2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C2(NC(C)=O)Nc3ccccc3O2)C(C)C)C(C)C)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is GJCBPDNMHVJTCL-SLNISQMBSA-N. The full InChI is InChI=1S/C32H41N5O7/c1-18(2)26(28(39)32(35-20(5)38)36-23-10-7-8-12-25(23)44-32)33-30(41)24-11-9-17-37(24)31(42)27(19(3)4)34-29(40)21-13-15-22(43-6)16-14-21/h7-8,10,12-16,18-19,24,26-27,36H,9,11,17H2,1-6H3,(H,33,41)(H,34,40)(H,35,38)/t24-,26-,27-,32?/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 607.71 g/mol, XLogP of 2.44, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(2-acetamido-3H-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102426143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).