benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate

C28H33N5O6S — CID 122577457

About benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate (PubChem CID 122577457) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
• PubChem CID: 122577457
• Molecular Formula: C28H33N5O6S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.22
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
• SMILES: NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1cccs1)NC(=O)OCc1ccccc1)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C28H33N5O6S/c29-27(37)30-14-4-9-23(25(35)31-21-12-10-19(17-34)11-13-21)32-26(36)24(16-22-8-5-15-40-22)33-28(38)39-18-20-6-2-1-3-7-20/h1-3,5-8,10-13,15,23-24,34H,4,9,14,16-18H2,(H,31,35)(H,32,36)(H,33,38)(H3,29,30,37)/t23-,24-/m0/s1
• InChIKey: NWCZKWOCPHRWRT-ZEQRLZLVSA-N
• XLogP: 2.65
• TPSA: 171.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate (CID 122577457) is benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate is NC(=O)NCCC[C@H](NC(=O)[C@H](Cc1cccs1)NC(=O)OCc1ccccc1)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?

The InChIKey is NWCZKWOCPHRWRT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H33N5O6S/c29-27(37)30-14-4-9-23(25(35)31-21-12-10-19(17-34)11-13-21)32-26(36)24(16-22-8-5-15-40-22)33-28(38)39-18-20-6-2-1-3-7-20/h1-3,5-8,10-13,15,23-24,34H,4,9,14,16-18H2,(H,31,35)(H,32,36)(H,33,38)(H3,29,30,37)/t23-,24-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate has a molecular weight of 567.67 g/mol, XLogP of 2.65, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate is sourced from PubChem (CID 122577457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).