N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C31H33N5O8S — CID 140887999

IUPACN-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H](COc2ccc(C=C3SC(=O)N(C)C3=O)cc2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1
InChIInChI=1S/C31H33N5O8S/c1-17-5-7-21(8-6-17)15-32-27(38)24(33-29(40)26(19(3)37)34-28(39)23-13-18(2)44-35-23)16-43-22-11-9-20(10-12-22)14-25-30(41)36(4)31(42)45-25/h5-14,19,24,26,37H,15-16H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/t19-,24+,26+/m1/s1
InChIKeyJCLUIFAADLNEQN-LUPFDQBXSA-N
MW635.70 g/mol
LogP2.32
Rot. Bonds12

About N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 140887999) has the molecular formula C31H33N5O8S and a molecular weight of 635.70 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID140887999
Molecular FormulaC31H33N5O8S
Molecular Weight635.70 g/mol
Exact Mass635.20
IUPAC NameN-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H](COc2ccc(C=C3SC(=O)N(C)C3=O)cc2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1
InChIInChI=1S/C31H33N5O8S/c1-17-5-7-21(8-6-17)15-32-27(38)24(33-29(40)26(19(3)37)34-28(39)23-13-18(2)44-35-23)16-43-22-11-9-20(10-12-22)14-25-30(41)36(4)31(42)45-25/h5-14,19,24,26,37H,15-16H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/t19-,24+,26+/m1/s1
InChIKeyJCLUIFAADLNEQN-LUPFDQBXSA-N
XLogP2.32
TPSA180.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.70
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 140887999) is N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(CNC(=O)[C@H](COc2ccc(C=C3SC(=O)N(C)C3=O)cc2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is JCLUIFAADLNEQN-LUPFDQBXSA-N. The full InChI is InChI=1S/C31H33N5O8S/c1-17-5-7-21(8-6-17)15-32-27(38)24(33-29(40)26(19(3)37)34-28(39)23-13-18(2)44-35-23)16-43-22-11-9-20(10-12-22)14-25-30(41)36(4)31(42)45-25/h5-14,19,24,26,37H,15-16H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/t19-,24+,26+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 635.70 g/mol, XLogP of 2.32, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 140887999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).