3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide

C30H32N4O5S — CID 148898330

IUPAC3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
SMILESCc1ccncc1CN1C(=O)[C@H]2N(C(=O)[C@@H](O)C(Cc3ccccc3)NC(=O)c3cccc(O)c3C)CSC21C
InChIInChI=1S/C30H32N4O5S/c1-18-12-13-31-15-21(18)16-34-29(39)26-30(34,3)40-17-33(26)28(38)25(36)23(14-20-8-5-4-6-9-20)32-27(37)22-10-7-11-24(35)19(22)2/h4-13,15,23,25-26,35-36H,14,16-17H2,1-3H3,(H,32,37)/t23?,25-,26+,30?/m0/s1
InChIKeyPGHNINNDBUDDKA-SIGSWJNOSA-N
MW560.68 g/mol
LogP2.77
Rot. Bonds8

About 3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide

3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide (PubChem CID 148898330) has the molecular formula C30H32N4O5S and a molecular weight of 560.68 g/mol. Its IUPAC name is 3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
PubChem CID148898330
Molecular FormulaC30H32N4O5S
Molecular Weight560.68 g/mol
Exact Mass560.21
IUPAC Name3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
SMILESCc1ccncc1CN1C(=O)[C@H]2N(C(=O)[C@@H](O)C(Cc3ccccc3)NC(=O)c3cccc(O)c3C)CSC21C
InChIInChI=1S/C30H32N4O5S/c1-18-12-13-31-15-21(18)16-34-29(39)26-30(34,3)40-17-33(26)28(38)25(36)23(14-20-8-5-4-6-9-20)32-27(37)22-10-7-11-24(35)19(22)2/h4-13,15,23,25-26,35-36H,14,16-17H2,1-3H3,(H,32,37)/t23?,25-,26+,30?/m0/s1
InChIKeyPGHNINNDBUDDKA-SIGSWJNOSA-N
XLogP2.77
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2,3-dimethylbenzamide
CID 58788534
3-hydroxy-N-[(2S,3S)-3-hydroxy-4-[(1R)-6-[(3-hydroxyphenyl)methyl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 58788596
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(4-methyl-3-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 514479
N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-5-oxo-1,2-oxazole-3-carboxamide
CID 58788563
N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-7-oxo-6-propyl-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 58788545
N-[(2S,3S)-4-[(1R)-6-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 163647665
N-[(2S,3S)-4-[(1R)-6-[(1S)-cyclohex-2-en-1-yl]-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 163941789
N-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043049
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(2-phenylethyl)-1,3-thiazolidine-4-carboxamide
CID 23396369
(2S)-N-[(2S,3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(2-methylphenyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]oxolane-2-carboxamide
CID 71219370
(4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 87800979
N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10164510

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
The IUPAC name of 3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide (CID 148898330) is 3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for 3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
The canonical SMILES for 3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide is Cc1ccncc1CN1C(=O)[C@H]2N(C(=O)[C@@H](O)C(Cc3ccccc3)NC(=O)c3cccc(O)c3C)CSC21C.
What is the InChIKey of 3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
The InChIKey is PGHNINNDBUDDKA-SIGSWJNOSA-N. The full InChI is InChI=1S/C30H32N4O5S/c1-18-12-13-31-15-21(18)16-34-29(39)26-30(34,3)40-17-33(26)28(38)25(36)23(14-20-8-5-4-6-9-20)32-27(37)22-10-7-11-24(35)19(22)2/h4-13,15,23,25-26,35-36H,14,16-17H2,1-3H3,(H,32,37)/t23?,25-,26+,30?/m0/s1.
What are the key properties of 3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide?
3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide has a molecular weight of 560.68 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(3S)-3-hydroxy-4-[(1R)-5-methyl-6-[(4-methyl-3-pyridinyl)methyl]-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 148898330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).