(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide

C29H35N5O7S — CID 10371325

IUPAC(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H35N5O7S/c1-16(2)23(25(35)28-31-20-8-5-6-10-22(20)41-28)32-27(37)21-9-7-15-34(21)29(38)24(17(3)4)33-26(36)18-11-13-19(14-12-18)42(30,39)40/h5-6,8,10-14,16-17,21,23-24H,7,9,15H2,1-4H3,(H,32,37)(H,33,36)(H2,30,39,40)/t21-,23-,24-/m0/s1
InChIKeyRYSYUKLTXYFTMO-XWGVYQGASA-N
MW597.69 g/mol
LogP2.24
Rot. Bonds10

About (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 10371325) has the molecular formula C29H35N5O7S and a molecular weight of 597.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID10371325
Molecular FormulaC29H35N5O7S
Molecular Weight597.69 g/mol
Exact Mass597.23
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H35N5O7S/c1-16(2)23(25(35)28-31-20-8-5-6-10-22(20)41-28)32-27(37)21-9-7-15-34(21)29(38)24(17(3)4)33-26(36)18-11-13-19(14-12-18)42(30,39)40/h5-6,8,10-14,16-17,21,23-24H,7,9,15H2,1-4H3,(H,32,37)(H,33,36)(H2,30,39,40)/t21-,23-,24-/m0/s1
InChIKeyRYSYUKLTXYFTMO-XWGVYQGASA-N
XLogP2.24
TPSA181.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide (CID 10371325) is (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(C)C)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RYSYUKLTXYFTMO-XWGVYQGASA-N. The full InChI is InChI=1S/C29H35N5O7S/c1-16(2)23(25(35)28-31-20-8-5-6-10-22(20)41-28)32-27(37)21-9-7-15-34(21)29(38)24(17(3)4)33-26(36)18-11-13-19(14-12-18)42(30,39)40/h5-6,8,10-14,16-17,21,23-24H,7,9,15H2,1-4H3,(H,32,37)(H,33,36)(H2,30,39,40)/t21-,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 597.69 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]-1-[(2S)-3-methyl-2-[(4-sulfamoylbenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10371325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).