N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide

C29H30N4O5S — CID 142194842

IUPACN-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide
SMILESCC12SCN(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc4c3CCN4)[C@@H]1C(=O)N2Cc1ccco1
InChIInChI=1S/C29H30N4O5S/c1-29-25(28(37)33(29)16-19-9-6-14-38-19)32(17-39-29)27(36)24(34)23(15-18-7-3-2-4-8-18)31-26(35)21-10-5-11-22-20(21)12-13-30-22/h2-11,14,23-25,30,34H,12-13,15-17H2,1H3,(H,31,35)/t23-,24-,25+,29?/m0/s1
InChIKeyCRBPQGMLSLJTIY-RMZWOKJISA-N
MW546.65 g/mol
LogP2.61
Rot. Bonds8

About N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide

N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide (PubChem CID 142194842) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide
PubChem CID142194842
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC NameN-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide
SMILESCC12SCN(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc4c3CCN4)[C@@H]1C(=O)N2Cc1ccco1
InChIInChI=1S/C29H30N4O5S/c1-29-25(28(37)33(29)16-19-9-6-14-38-19)32(17-39-29)27(36)24(34)23(15-18-7-3-2-4-8-18)31-26(35)21-10-5-11-22-20(21)12-13-30-22/h2-11,14,23-25,30,34H,12-13,15-17H2,1H3,(H,31,35)/t23-,24-,25+,29?/m0/s1
InChIKeyCRBPQGMLSLJTIY-RMZWOKJISA-N
XLogP2.61
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide with MolForge

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Related Compounds

3-[3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-N-(furan-2-ylmethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21042870
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
(4R)-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide
CID 514554
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
3-[(2S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 163684569
(4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-3-(2,3-dihydro-1H-indole-4-carbonylamino)-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10232368
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
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
(4S)-3-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,2,3,4-tetrahydroquinoline-5-carbonylamino)butanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 10188920
(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
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)-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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide?
The IUPAC name of N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide (CID 142194842) is N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide.
What is the SMILES notation for N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide?
The canonical SMILES for N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide is CC12SCN(C(=O)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc4c3CCN4)[C@@H]1C(=O)N2Cc1ccco1.
What is the InChIKey of N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide?
The InChIKey is CRBPQGMLSLJTIY-RMZWOKJISA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-29-25(28(37)33(29)16-19-9-6-14-38-19)32(17-39-29)27(36)24(34)23(15-18-7-3-2-4-8-18)31-26(35)21-10-5-11-22-20(21)12-13-30-22/h2-11,14,23-25,30,34H,12-13,15-17H2,1H3,(H,31,35)/t23-,24-,25+,29?/m0/s1.
What are the key properties of N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide?
N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[(1R)-6-(furan-2-ylmethyl)-5-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]heptan-2-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,3-dihydro-1H-indole-4-carboxamide is sourced from PubChem (CID 142194842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).