(2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide

C38H52N6O5S2 — CID 10259420

IUPAC(2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(C)(C)c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccc2sc(N)nc2c1
InChIInChI=1S/C38H52N6O5S2/c1-25(2)23-44(51(48,49)28-18-19-32-30(21-28)42-36(39)50-32)24-31(45)29(20-26-14-10-8-11-15-26)41-35(47)34(37(3,4)5)43-33(46)22-40-38(6,7)27-16-12-9-13-17-27/h8-19,21,25,29,31,34,40,45H,20,22-24H2,1-7H3,(H2,39,42)(H,41,47)(H,43,46)/t29-,31+,34+/m0/s1
InChIKeyQRKHRRAOBOWQCR-JUERCWOXSA-N
MW737.01 g/mol
LogP4.67
Rot. Bonds16

About (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide

(2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide (PubChem CID 10259420) has the molecular formula C38H52N6O5S2 and a molecular weight of 737.01 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide
PubChem CID10259420
Molecular FormulaC38H52N6O5S2
Molecular Weight737.01 g/mol
Exact Mass736.34
IUPAC Name(2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(C)(C)c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccc2sc(N)nc2c1
InChIInChI=1S/C38H52N6O5S2/c1-25(2)23-44(51(48,49)28-18-19-32-30(21-28)42-36(39)50-32)24-31(45)29(20-26-14-10-8-11-15-26)41-35(47)34(37(3,4)5)43-33(46)22-40-38(6,7)27-16-12-9-13-17-27/h8-19,21,25,29,31,34,40,45H,20,22-24H2,1-7H3,(H2,39,42)(H,41,47)(H,43,46)/t29-,31+,34+/m0/s1
InChIKeyQRKHRRAOBOWQCR-JUERCWOXSA-N
XLogP4.67
TPSA166.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.01
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide with MolForge

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Related Compounds

2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide
CID 67566944
benzyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 67566437
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 59063002
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 18537552
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 22563989
methyl N-[6-[[(3S)-3-[[(2S)-3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1H-benzimidazol-2-yl]carbamate;hydrochloride
CID 160844381
cyclopentyl N-[2-[[(2S)-1-[[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 10122589
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(4-fluorophenyl)cyclopropyl]amino]acetyl]amino]-3,3-dimethylbutanamide
CID 10349727
2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 21337029
N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
CID 10122786
propan-2-yl N-[2-[[(2S)-1-[[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 10233545
(2S)-N-[(2S)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2-methoxyethylamino)acetyl]amino]-3,3-dimethylbutanamide;hydrochloride
CID 157218962

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide (CID 10259420) is (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(C)(C)c1ccccc1)C(C)(C)C)S(=O)(=O)c1ccc2sc(N)nc2c1.
What is the InChIKey of (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide?
The InChIKey is QRKHRRAOBOWQCR-JUERCWOXSA-N. The full InChI is InChI=1S/C38H52N6O5S2/c1-25(2)23-44(51(48,49)28-18-19-32-30(21-28)42-36(39)50-32)24-31(45)29(20-26-14-10-8-11-15-26)41-35(47)34(37(3,4)5)43-33(46)22-40-38(6,7)27-16-12-9-13-17-27/h8-19,21,25,29,31,34,40,45H,20,22-24H2,1-7H3,(H2,39,42)(H,41,47)(H,43,46)/t29-,31+,34+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide?
(2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide has a molecular weight of 737.01 g/mol, XLogP of 4.67, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide is sourced from PubChem (CID 10259420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).