N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide

C28H34N4O6S2 — CID 147138282

IUPACN-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
SMILESC=C(C)[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1csc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H34N4O6S2/c1-18(2)23(27(36)29-16-20-13-9-6-10-14-20)25(34)24(33)21(15-19-11-7-5-8-12-19)30-26(35)22-17-39-28(31-22)32(3)40(4,37)38/h5-14,17,21,23-25,33-34H,1,15-16H2,2-4H3,(H,29,36)(H,30,35)/t21-,23+,24+,25+/m0/s1
InChIKeyBRPDUUGYFPCQPL-KVZCNWPJSA-N
MW586.74 g/mol
LogP2.11
Rot. Bonds13

About N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide

N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide (PubChem CID 147138282) has the molecular formula C28H34N4O6S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
PubChem CID147138282
Molecular FormulaC28H34N4O6S2
Molecular Weight586.74 g/mol
Exact Mass586.19
IUPAC NameN-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
SMILESC=C(C)[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1csc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H34N4O6S2/c1-18(2)23(27(36)29-16-20-13-9-6-10-14-20)25(34)24(33)21(15-19-11-7-5-8-12-19)30-26(35)22-17-39-28(31-22)32(3)40(4,37)38/h5-14,17,21,23-25,33-34H,1,15-16H2,2-4H3,(H,29,36)(H,30,35)/t21-,23+,24+,25+/m0/s1
InChIKeyBRPDUUGYFPCQPL-KVZCNWPJSA-N
XLogP2.11
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[7-(benzylcarbamoyl)-5,6-dihydroxy-2,8-dimethylnonan-4-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 22136645
N-[(2S,3R,4R,5R)-5-acetamido-6-cyano-3,4-dihydroxy-1-phenylhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10118313
2-N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylheptan-2-yl]-4-[2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carbonyl]benzene-1,2-dicarboxamide
CID 10212446
N-[5-benzamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methoxyheptan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 22051407
N-[1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methoxyhexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10141375
N-[(2S,3R,4R)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-(2-methylpropylamino)-6-oxohexan-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide
CID 10143904
N-(3,4-dihydroxy-6-methylsulfanyl-1-phenylhexan-2-yl)-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 22394807
N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
CID 20764327
N-(3,4-dihydroxy-1-phenylnon-8-yn-2-yl)-2-[methyl(methylsulfonyl)amino]-1,3-oxazole-4-carboxamide
CID 22394890
N-[6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 22136638
N-[(2S,3R,4R,5R)-3,4-dihydroxy-6-methyl-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
CID 58635634
2-[[(2S,3R,4R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-ethylsulfonylamino]-1,3-thiazole-4-carboxamide
CID 142205104

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide (CID 147138282) is N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide is C=C(C)[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1csc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?
The InChIKey is BRPDUUGYFPCQPL-KVZCNWPJSA-N. The full InChI is InChI=1S/C28H34N4O6S2/c1-18(2)23(27(36)29-16-20-13-9-6-10-14-20)25(34)24(33)21(15-19-11-7-5-8-12-19)30-26(35)22-17-39-28(31-22)32(3)40(4,37)38/h5-14,17,21,23-25,33-34H,1,15-16H2,2-4H3,(H,29,36)(H,30,35)/t21-,23+,24+,25+/m0/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide?
N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide has a molecular weight of 586.74 g/mol, XLogP of 2.11, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-5-(benzylcarbamoyl)-3,4-dihydroxy-6-methyl-1-phenylhept-6-en-2-yl]-2-[methyl(methylsulfonyl)amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 147138282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).