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

C28H34N4O6S2 — CID 46864723

IUPAC[4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C2CCCCC2)cs1
InChIInChI=1S/C28H34N4O6S2/c1-38-28(34)31-23(16-19-8-4-2-5-9-19)26(33)29-24(17-20-12-14-22(15-13-20)32-40(35,36)37)27-30-25(18-39-27)21-10-6-3-7-11-21/h2,4-5,8-9,12-15,18,21,23-24,32H,3,6-7,10-11,16-17H2,1H3,(H,29,33)(H,31,34)(H,35,36,37)/t23-,24-/m0/s1
InChIKeyOMJLGUFRLBKFON-ZEQRLZLVSA-N
MW586.74 g/mol
LogP4.77
Rot. Bonds11

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

[4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 46864723) has the molecular formula C28H34N4O6S2 and a molecular weight of 586.74 g/mol. Its IUPAC name is [4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID46864723
Molecular FormulaC28H34N4O6S2
Molecular Weight586.74 g/mol
Exact Mass586.19
IUPAC Name[4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C2CCCCC2)cs1
InChIInChI=1S/C28H34N4O6S2/c1-38-28(34)31-23(16-19-8-4-2-5-9-19)26(33)29-24(17-20-12-14-22(15-13-20)32-40(35,36)37)27-30-25(18-39-27)21-10-6-3-7-11-21/h2,4-5,8-9,12-15,18,21,23-24,32H,3,6-7,10-11,16-17H2,1H3,(H,29,33)(H,31,34)(H,35,36,37)/t23-,24-/m0/s1
InChIKeyOMJLGUFRLBKFON-ZEQRLZLVSA-N
XLogP4.77
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 54.77
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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Related Compounds

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CID 46700782
4-((S)-2-(4-ethylthiazol-2-yl)-2-((S)-2-(methoxycarbonyl)-4-methylpentanamido)ethyl)phenylsulfamic acid
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[4-[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 23642291
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfamic acid
CID 24815028
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815874
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815875
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815876
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-[(3-methoxy-3-oxopropanoyl)amino]-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 24816374
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]phenyl]sulfamic acid
CID 24857291
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864681
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(4-propyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864682
[4-[(2S)-2-(4-tert-butyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 46864683

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (CID 46864723) is [4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(C2CCCCC2)cs1.
What is the InChIKey of [4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is OMJLGUFRLBKFON-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H34N4O6S2/c1-38-28(34)31-23(16-19-8-4-2-5-9-19)26(33)29-24(17-20-12-14-22(15-13-20)32-40(35,36)37)27-30-25(18-39-27)21-10-6-3-7-11-21/h2,4-5,8-9,12-15,18,21,23-24,32H,3,6-7,10-11,16-17H2,1H3,(H,29,33)(H,31,34)(H,35,36,37)/t23-,24-/m0/s1.
What are the key properties of [4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 586.74 g/mol, XLogP of 4.77, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4-cyclohexyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 46864723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).