[4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid

C30H32N4O6S2 — CID 66767026

IUPAC[4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCOC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccc(C)c(C)c2)cs1
InChIInChI=1S/C30H32N4O6S2/c1-19-9-12-23(15-20(19)2)27-18-41-29(32-27)26(17-22-10-13-24(14-11-22)34-42(37,38)39)31-28(35)25(33-30(36)40-3)16-21-7-5-4-6-8-21/h4-15,18,25-26,34H,16-17H2,1-3H3,(H,31,35)(H,33,36)(H,37,38,39)
InChIKeyPOSPEHPKPOLVCO-UHFFFAOYSA-N
MW608.74 g/mol
LogP5.01
Rot. Bonds11

About [4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid

[4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 66767026) has the molecular formula C30H32N4O6S2 and a molecular weight of 608.74 g/mol. Its IUPAC name is [4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID66767026
Molecular FormulaC30H32N4O6S2
Molecular Weight608.74 g/mol
Exact Mass608.18
IUPAC Name[4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCOC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccc(C)c(C)c2)cs1
InChIInChI=1S/C30H32N4O6S2/c1-19-9-12-23(15-20(19)2)27-18-41-29(32-27)26(17-22-10-13-24(14-11-22)34-42(37,38)39)31-28(35)25(33-30(36)40-3)16-21-7-5-4-6-8-21/h4-15,18,25-26,34H,16-17H2,1-3H3,(H,31,35)(H,33,36)(H,37,38,39)
InChIKeyPOSPEHPKPOLVCO-UHFFFAOYSA-N
XLogP5.01
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (CID 66767026) is [4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccc(C)c(C)c2)cs1.
What is the InChIKey of [4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is POSPEHPKPOLVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6S2/c1-19-9-12-23(15-20(19)2)27-18-41-29(32-27)26(17-22-10-13-24(14-11-22)34-42(37,38)39)31-28(35)25(33-30(36)40-3)16-21-7-5-4-6-8-21/h4-15,18,25-26,34H,16-17H2,1-3H3,(H,31,35)(H,33,36)(H,37,38,39).
What are the key properties of [4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
[4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 608.74 g/mol, XLogP of 5.01, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 66767026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).