4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

C37H43N9O10S — CID 130283720

IUPAC4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)Nc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C37H43N9O10S/c1-20(2)12-26(46-37(55)56-18-21-6-4-3-5-7-21)35(53)43-25(10-11-31(47)48)33(51)44-27(13-23-17-39-19-40-23)36(54)45-28(15-32(49)50)34(52)41-22-8-9-24-29(14-22)57-30(16-38)42-24/h3-9,14,17,19-20,25-28,31,47-48H,10-13,15,18H2,1-2H3,(H,39,40)(H,41,52)(H,43,53)(H,44,51)(H,45,54)(H,46,55)(H,49,50)
InChIKeyNZYPGNZCCWUHRC-UHFFFAOYSA-N
MW805.87 g/mol
LogP1.43
Rot. Bonds20

About 4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid

4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 130283720) has the molecular formula C37H43N9O10S and a molecular weight of 805.87 g/mol. Its IUPAC name is 4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
PubChem CID130283720
Molecular FormulaC37H43N9O10S
Molecular Weight805.87 g/mol
Exact Mass805.29
IUPAC Name4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)Nc1ccc2nc(C#N)sc2c1
InChIInChI=1S/C37H43N9O10S/c1-20(2)12-26(46-37(55)56-18-21-6-4-3-5-7-21)35(53)43-25(10-11-31(47)48)33(51)44-27(13-23-17-39-19-40-23)36(54)45-28(15-32(49)50)34(52)41-22-8-9-24-29(14-22)57-30(16-38)42-24/h3-9,14,17,19-20,25-28,31,47-48H,10-13,15,18H2,1-2H3,(H,39,40)(H,41,52)(H,43,53)(H,44,51)(H,45,54)(H,46,55)(H,49,50)
InChIKeyNZYPGNZCCWUHRC-UHFFFAOYSA-N
XLogP1.43
TPSA297.85 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.87
LogP ≤ 51.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (CID 130283720) is 4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CCC(O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(=O)O)C(=O)Nc1ccc2nc(C#N)sc2c1.
What is the InChIKey of 4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is NZYPGNZCCWUHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N9O10S/c1-20(2)12-26(46-37(55)56-18-21-6-4-3-5-7-21)35(53)43-25(10-11-31(47)48)33(51)44-27(13-23-17-39-19-40-23)36(54)45-28(15-32(49)50)34(52)41-22-8-9-24-29(14-22)57-30(16-38)42-24/h3-9,14,17,19-20,25-28,31,47-48H,10-13,15,18H2,1-2H3,(H,39,40)(H,41,52)(H,43,53)(H,44,51)(H,45,54)(H,46,55)(H,49,50).
What are the key properties of 4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?
4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 805.87 g/mol, XLogP of 1.43, 20 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-3-[[2-[[5,5-dihydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130283720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).