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

C25H28N4O6S2 — CID 46864684

IUPAC[4-[(2S)-2-(4-cyclopropyl-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(C2CC2)cs1
InChIInChI=1S/C25H28N4O6S2/c1-35-25(31)28-20(13-16-5-3-2-4-6-16)23(30)26-21(24-27-22(15-36-24)18-9-10-18)14-17-7-11-19(12-8-17)29-37(32,33)34/h2-8,11-12,15,18,20-21,29H,9-10,13-14H2,1H3,(H,26,30)(H,28,31)(H,32,33,34)/t20-,21-/m0/s1
InChIKeyRIEOVQPCPBMOSJ-SFTDATJTSA-N
MW544.66 g/mol
LogP3.60
Rot. Bonds11

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

[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 46864684) has the molecular formula C25H28N4O6S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID46864684
Molecular FormulaC25H28N4O6S2
Molecular Weight544.66 g/mol
Exact Mass544.15
IUPAC Name[4-[(2S)-2-(4-cyclopropyl-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(C2CC2)cs1
InChIInChI=1S/C25H28N4O6S2/c1-35-25(31)28-20(13-16-5-3-2-4-6-16)23(30)26-21(24-27-22(15-36-24)18-9-10-18)14-17-7-11-19(12-8-17)29-37(32,33)34/h2-8,11-12,15,18,20-21,29H,9-10,13-14H2,1H3,(H,26,30)(H,28,31)(H,32,33,34)/t20-,21-/m0/s1
InChIKeyRIEOVQPCPBMOSJ-SFTDATJTSA-N
XLogP3.60
TPSA146.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 53.60
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-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid (CID 46864684) is [4-[(2S)-2-(4-cyclopropyl-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-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4-cyclopropyl-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(C2CC2)cs1.
What is the InChIKey of [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is RIEOVQPCPBMOSJ-SFTDATJTSA-N. The full InChI is InChI=1S/C25H28N4O6S2/c1-35-25(31)28-20(13-16-5-3-2-4-6-16)23(30)26-21(24-27-22(15-36-24)18-9-10-18)14-17-7-11-19(12-8-17)29-37(32,33)34/h2-8,11-12,15,18,20-21,29H,9-10,13-14H2,1H3,(H,26,30)(H,28,31)(H,32,33,34)/t20-,21-/m0/s1.
What are the key properties of [4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 544.66 g/mol, XLogP of 3.60, 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-cyclopropyl-1,3-thiazol-2-yl)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 46864684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).