3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid

C33H35N3O6S — CID 122610609

IUPAC3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)Nc1cccc(NS(=O)(=O)c2cccc(-c3cccc(C(=O)O)c3)c2)c1
InChIInChI=1S/C33H35N3O6S/c1-33(2,3)42-32(39)34-22-29(18-23-10-5-4-6-11-23)35-27-15-9-16-28(21-27)36-43(40,41)30-17-8-13-25(20-30)24-12-7-14-26(19-24)31(37)38/h4-17,19-21,29,35-36H,18,22H2,1-3H3,(H,34,39)(H,37,38)
InChIKeyHHODUEOXAKWERJ-UHFFFAOYSA-N
MW601.73 g/mol
LogP6.40
Rot. Bonds11

About 3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid

3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid (PubChem CID 122610609) has the molecular formula C33H35N3O6S and a molecular weight of 601.73 g/mol. Its IUPAC name is 3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid
PubChem CID122610609
Molecular FormulaC33H35N3O6S
Molecular Weight601.73 g/mol
Exact Mass601.22
IUPAC Name3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)Nc1cccc(NS(=O)(=O)c2cccc(-c3cccc(C(=O)O)c3)c2)c1
InChIInChI=1S/C33H35N3O6S/c1-33(2,3)42-32(39)34-22-29(18-23-10-5-4-6-11-23)35-27-15-9-16-28(21-27)36-43(40,41)30-17-8-13-25(20-30)24-12-7-14-26(19-24)31(37)38/h4-17,19-21,29,35-36H,18,22H2,1-3H3,(H,34,39)(H,37,38)
InChIKeyHHODUEOXAKWERJ-UHFFFAOYSA-N
XLogP6.40
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.73
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid with MolForge

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Related Compounds

methyl 3-[4-methoxy-3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoate
CID 122610505
tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate
CID 123731336
tert-butyl N-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]propyl]carbamate
CID 107862352
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
CID 175456557
tert-butyl N-(1-chlorosulfonyl-3-phenylpropan-2-yl)carbamate
CID 85362370
3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid
CID 15670286
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[2-[3-(3-carbamoylphenyl)phenyl]ethyl]carbamate
CID 59316412
3-[(2-phenylphenyl)sulfonylamino]benzoic acid
CID 52565138
N,3-diphenylbenzenesulfonamide
CID 54513984
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid (CID 122610609) is 3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid is CC(C)(C)OC(=O)NCC(Cc1ccccc1)Nc1cccc(NS(=O)(=O)c2cccc(-c3cccc(C(=O)O)c3)c2)c1.
What is the InChIKey of 3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid?
The InChIKey is HHODUEOXAKWERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6S/c1-33(2,3)42-32(39)34-22-29(18-23-10-5-4-6-11-23)35-27-15-9-16-28(21-27)36-43(40,41)30-17-8-13-25(20-30)24-12-7-14-26(19-24)31(37)38/h4-17,19-21,29,35-36H,18,22H2,1-3H3,(H,34,39)(H,37,38).
What are the key properties of 3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid?
3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid has a molecular weight of 601.73 g/mol, XLogP of 6.40, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]amino]phenyl]sulfamoyl]phenyl]benzoic acid is sourced from PubChem (CID 122610609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).