methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate

C33H37N5O5S — CID 59569975

IUPACmethyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)nc1C
InChIInChI=1S/C33H37N5O5S/c1-21-20-44-30(35-21)19-38(3)32(41)25-12-8-11-24(16-25)31(40)37-28(15-23-9-6-5-7-10-23)29(39)18-34-17-26-13-14-27(22(2)36-26)33(42)43-4/h5-14,16,20,28-29,34,39H,15,17-19H2,1-4H3,(H,37,40)/t28-,29+/m0/s1
InChIKeyLHTRPRKMRVUUTB-URLMMPGGSA-N
MW615.76 g/mol
LogP3.71
Rot. Bonds13

About methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate

methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate (PubChem CID 59569975) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate
PubChem CID59569975
Molecular FormulaC33H37N5O5S
Molecular Weight615.76 g/mol
Exact Mass615.25
IUPAC Namemethyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)nc1C
InChIInChI=1S/C33H37N5O5S/c1-21-20-44-30(35-21)19-38(3)32(41)25-12-8-11-24(16-25)31(40)37-28(15-23-9-6-5-7-10-23)29(39)18-34-17-26-13-14-27(22(2)36-26)33(42)43-4/h5-14,16,20,28-29,34,39H,15,17-19H2,1-4H3,(H,37,40)/t28-,29+/m0/s1
InChIKeyLHTRPRKMRVUUTB-URLMMPGGSA-N
XLogP3.71
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.76
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate 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

1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68961065
1-N-[(2S,3R)-4-[(3,4-dimethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570116
1-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570152
1-N-[(2S,3R)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 25175994
[3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl] dimethyl phosphate
CID 59570023
1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569859
1-N-[(2R,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569681
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-prop-1-en-2-yl-3-pyridinyl)methylamino]butan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569762
[3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-propan-2-ylphenyl]-methylcarbamic acid
CID 91425300
5-formyl-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 89011710
1-N-[(2S,3R)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-propan-2-ylphenyl]methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569887
1-N-[(2S,3R)-4-[[3-acetamido-5-(trifluoromethyl)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570047

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate (CID 59569975) is methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate is COC(=O)c1ccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N(C)Cc3nc(C)cs3)c2)nc1C.
What is the InChIKey of methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate?
The InChIKey is LHTRPRKMRVUUTB-URLMMPGGSA-N. The full InChI is InChI=1S/C33H37N5O5S/c1-21-20-44-30(35-21)19-38(3)32(41)25-12-8-11-24(16-25)31(40)37-28(15-23-9-6-5-7-10-23)29(39)18-34-17-26-13-14-27(22(2)36-26)33(42)43-4/h5-14,16,20,28-29,34,39H,15,17-19H2,1-4H3,(H,37,40)/t28-,29+/m0/s1.
What are the key properties of methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate?
methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate has a molecular weight of 615.76 g/mol, XLogP of 3.71, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 59569975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).