N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

C31H35N3O5S2 — CID 142194964

IUPACN-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
SMILESC=C[C@H]1C(=O)N(Cc2sccc2C)C(C)SCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C31H35N3O5S2/c1-5-25-30(38)33(17-27-19(2)14-15-40-27)21(4)41-18-34(25)31(39)28(36)24(16-22-10-7-6-8-11-22)32-29(37)23-12-9-13-26(35)20(23)3/h5-15,21,24-25,28,35-36H,1,16-18H2,2-4H3,(H,32,37)/t21?,24-,25-,28-/m0/s1
InChIKeyAKEBOGIVQYWRAA-AMSYGKQISA-N
MW593.77 g/mol
LogP4.23
Rot. Bonds9

About N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (PubChem CID 142194964) has the molecular formula C31H35N3O5S2 and a molecular weight of 593.77 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
PubChem CID142194964
Molecular FormulaC31H35N3O5S2
Molecular Weight593.77 g/mol
Exact Mass593.20
IUPAC NameN-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
SMILESC=C[C@H]1C(=O)N(Cc2sccc2C)C(C)SCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIInChI=1S/C31H35N3O5S2/c1-5-25-30(38)33(17-27-19(2)14-15-40-27)21(4)41-18-34(25)31(39)28(36)24(16-22-10-7-6-8-11-22)32-29(37)23-12-9-13-26(35)20(23)3/h5-15,21,24-25,28,35-36H,1,16-18H2,2-4H3,(H,32,37)/t21?,24-,25-,28-/m0/s1
InChIKeyAKEBOGIVQYWRAA-AMSYGKQISA-N
XLogP4.23
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.77
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-(oxolan-3-ylmethyl)-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 142195175
N-[(2S,3S)-4-[(4S)-6-cyclohexyl-4-ethenyl-7-methyl-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 142195113
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5-methyl-N-[(3-methylthiophen-2-yl)methyl]-1,3-thiazolidine-4-carboxamide
CID 142194824
N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-5-oxo-6-[(E)-pent-2-enyl]-1,3,6-thiadiazepan-3-yl]-3,4-dihydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 142194769
(3R)-3-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 10184528
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-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)-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-cyclopropyl-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 21043049
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-fluoro-N-[(2S,3S)-3-hydroxy-4-[(4S)-4-methyl-2-[(2-methylphenyl)methyl]-3-oxo-1,2,5-oxadiazinan-5-yl]-4-oxo-1-phenylbutan-2-yl]-2-methylbenzamide
CID 89383682
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
The IUPAC name of N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide (CID 142194964) is N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
The canonical SMILES for N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is C=C[C@H]1C(=O)N(Cc2sccc2C)C(C)SCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C.
What is the InChIKey of N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
The InChIKey is AKEBOGIVQYWRAA-AMSYGKQISA-N. The full InChI is InChI=1S/C31H35N3O5S2/c1-5-25-30(38)33(17-27-19(2)14-15-40-27)21(4)41-18-34(25)31(39)28(36)24(16-22-10-7-6-8-11-22)32-29(37)23-12-9-13-26(35)20(23)3/h5-15,21,24-25,28,35-36H,1,16-18H2,2-4H3,(H,32,37)/t21?,24-,25-,28-/m0/s1.
What are the key properties of N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide?
N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide has a molecular weight of 593.77 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[(4S)-4-ethenyl-7-methyl-6-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,3,6-thiadiazepan-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 142194964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).