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

C26H26N4O5S3 — CID 24815876

IUPAC[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccsc2)cs1
InChIInChI=1S/C26H26N4O5S3/c1-17(31)27-22(13-18-5-3-2-4-6-18)25(32)28-23(26-29-24(16-37-26)20-11-12-36-15-20)14-19-7-9-21(10-8-19)30-38(33,34)35/h2-12,15-16,22-23,30H,13-14H2,1H3,(H,27,31)(H,28,32)(H,33,34,35)/t22-,23-/m0/s1
InChIKeyLSQQLVVDVGLHHG-GOTSBHOMSA-N
MW570.72 g/mol
LogP4.23
Rot. Bonds11

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

[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24815876) has the molecular formula C26H26N4O5S3 and a molecular weight of 570.72 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID24815876
Molecular FormulaC26H26N4O5S3
Molecular Weight570.72 g/mol
Exact Mass570.11
IUPAC Name[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccsc2)cs1
InChIInChI=1S/C26H26N4O5S3/c1-17(31)27-22(13-18-5-3-2-4-6-18)25(32)28-23(26-29-24(16-37-26)20-11-12-36-15-20)14-19-7-9-21(10-8-19)30-38(33,34)35/h2-12,15-16,22-23,30H,13-14H2,1H3,(H,27,31)(H,28,32)(H,33,34,35)/t22-,23-/m0/s1
InChIKeyLSQQLVVDVGLHHG-GOTSBHOMSA-N
XLogP4.23
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 54.23
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-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [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) is [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1nc(-c2ccsc2)cs1.
What is the InChIKey of [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is LSQQLVVDVGLHHG-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H26N4O5S3/c1-17(31)27-22(13-18-5-3-2-4-6-18)25(32)28-23(26-29-24(16-37-26)20-11-12-36-15-20)14-19-7-9-21(10-8-19)30-38(33,34)35/h2-12,15-16,22-23,30H,13-14H2,1H3,(H,27,31)(H,28,32)(H,33,34,35)/t22-,23-/m0/s1.
What are the key properties of [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 570.72 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-(4-thiophen-3-yl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24815876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).