4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid

C30H35N3O8S — CID 67977409

IUPAC4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid
SMILESCOC(=O)c1ccc(CN(CCCN(Cc2ccc(C(=O)O)cc2)C(=O)OCc2cncs2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H35N3O8S/c1-30(2,3)41-29(38)33(18-22-8-12-24(13-9-22)27(36)39-4)15-5-14-32(28(37)40-19-25-16-31-20-42-25)17-21-6-10-23(11-7-21)26(34)35/h6-13,16,20H,5,14-15,17-19H2,1-4H3,(H,34,35)
InChIKeyMMUSWNRDFCANLT-UHFFFAOYSA-N
MW597.69 g/mol
LogP5.59
Rot. Bonds12

About 4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid

4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid (PubChem CID 67977409) has the molecular formula C30H35N3O8S and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid
PubChem CID67977409
Molecular FormulaC30H35N3O8S
Molecular Weight597.69 g/mol
Exact Mass597.21
IUPAC Name4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid
SMILESCOC(=O)c1ccc(CN(CCCN(Cc2ccc(C(=O)O)cc2)C(=O)OCc2cncs2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H35N3O8S/c1-30(2,3)41-29(38)33(18-22-8-12-24(13-9-22)27(36)39-4)15-5-14-32(28(37)40-19-25-16-31-20-42-25)17-21-6-10-23(11-7-21)26(34)35/h6-13,16,20H,5,14-15,17-19H2,1-4H3,(H,34,35)
InChIKeyMMUSWNRDFCANLT-UHFFFAOYSA-N
XLogP5.59
TPSA135.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate
CID 25094387
1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
CID 70992469
benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate
CID 25094661
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883
[2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate
CID 91253398
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
CID 141102959
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
CID 167461963
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid (CID 67977409) is 4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid is COC(=O)c1ccc(CN(CCCN(Cc2ccc(C(=O)O)cc2)C(=O)OCc2cncs2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid?
The InChIKey is MMUSWNRDFCANLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O8S/c1-30(2,3)41-29(38)33(18-22-8-12-24(13-9-22)27(36)39-4)15-5-14-32(28(37)40-19-25-16-31-20-42-25)17-21-6-10-23(11-7-21)26(34)35/h6-13,16,20H,5,14-15,17-19H2,1-4H3,(H,34,35).
What are the key properties of 4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid?
4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid has a molecular weight of 597.69 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 67977409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).