benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate

C32H37N3O6S2 — CID 57295273

About benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate

benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 57295273) has the molecular formula C32H37N3O6S2 and a molecular weight of 623.80 g/mol. Its IUPAC name is benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate
• PubChem CID: 57295273
• Molecular Formula: C32H37N3O6S2
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.21
• IUPAC Name: benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate
• SMILES: O=C(C[C@]1(c2ccc(-c3cccc(NC(=O)CNC(=O)OCc4ccccc4)c3)s2)CCCCS1)NOC1CCCCO1
• InChI: InChI=1S/C32H37N3O6S2/c36-28(35-41-30-13-4-6-17-39-30)20-32(16-5-7-18-42-32)27-15-14-26(43-27)24-11-8-12-25(19-24)34-29(37)21-33-31(38)40-22-23-9-2-1-3-10-23/h1-3,8-12,14-15,19,30H,4-7,13,16-18,20-22H2,(H,33,38)(H,34,37)(H,35,36)/t30?,32-/m0/s1
• InChIKey: KERPHKTUUTUHED-AUPVMFHISA-N
• XLogP: 6.36
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate (CID 57295273) is benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate is O=C(C[C@]1(c2ccc(-c3cccc(NC(=O)CNC(=O)OCc4ccccc4)c3)s2)CCCCS1)NOC1CCCCO1.

What is the InChIKey of benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate?

The InChIKey is KERPHKTUUTUHED-AUPVMFHISA-N. The full InChI is InChI=1S/C32H37N3O6S2/c36-28(35-41-30-13-4-6-17-39-30)20-32(16-5-7-18-42-32)27-15-14-26(43-27)24-11-8-12-25(19-24)34-29(37)21-33-31(38)40-22-23-9-2-1-3-10-23/h1-3,8-12,14-15,19,30H,4-7,13,16-18,20-22H2,(H,33,38)(H,34,37)(H,35,36)/t30?,32-/m0/s1.

What are the key properties of benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate?

benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 623.80 g/mol, XLogP of 6.36, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[3-[5-[(2S)-2-[2-(oxan-2-yloxyamino)-2-oxoethyl]thian-2-yl]thiophen-2-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 57295273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).