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

C26H28N4O5S3 — CID 166065515

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

[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (PubChem CID 166065515) has the molecular formula C26H28N4O5S3 and a molecular weight of 572.73 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
• PubChem CID: 166065515
• Molecular Formula: C26H28N4O5S3
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.12
• IUPAC Name: [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
• SMILES: COC(=O)N[C@H](CN[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1)Cc1ccccc1
• InChI: InChI=1S/C26H28N4O5S3/c1-35-26(31)28-21(14-18-6-3-2-4-7-18)16-27-22(23-17-37-25(29-23)24-8-5-13-36-24)15-19-9-11-20(12-10-19)30-38(32,33)34/h2-13,17,21-22,27,30H,14-16H2,1H3,(H,28,31)(H,32,33,34)/t21-,22-/m0/s1
• InChIKey: SXDTWGJCLAAHNR-VXKWHMMOSA-N
• XLogP: 4.93
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The IUPAC name of [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (CID 166065515) is [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The canonical SMILES for [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is COC(=O)N[C@H](CN[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1)Cc1ccccc1.

What is the InChIKey of [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

The InChIKey is SXDTWGJCLAAHNR-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H28N4O5S3/c1-35-26(31)28-21(14-18-6-3-2-4-7-18)16-27-22(23-17-37-25(29-23)24-8-5-13-36-24)15-19-9-11-20(12-10-19)30-38(32,33)34/h2-13,17,21-22,27,30H,14-16H2,1H3,(H,28,31)(H,32,33,34)/t21-,22-/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?

[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 572.73 g/mol, XLogP of 4.93, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 166065515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).