benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate

C25H30F3N5O6 — CID 118184126

About benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate (PubChem CID 118184126) has the molecular formula C25H30F3N5O6 and a molecular weight of 553.54 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
• PubChem CID: 118184126
• Molecular Formula: C25H30F3N5O6
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.21
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
• SMILES: NC(=O)NCCC[C@H](NC(=O)[C@H](CC(F)(F)F)NC(=O)OCc1ccccc1)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C25H30F3N5O6/c26-25(27,28)13-20(33-24(38)39-15-17-5-2-1-3-6-17)22(36)32-19(7-4-12-30-23(29)37)21(35)31-18-10-8-16(14-34)9-11-18/h1-3,5-6,8-11,19-20,34H,4,7,12-15H2,(H,31,35)(H,32,36)(H,33,38)(H3,29,30,37)/t19-,20-/m0/s1
• InChIKey: PYESCIHGDIGXKB-PMACEKPBSA-N
• XLogP: 2.30
• TPSA: 171.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate (CID 118184126) is benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4,4,4-trifluoro-1-oxobutan-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]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate is NC(=O)NCCC[C@H](NC(=O)[C@H](CC(F)(F)F)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]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?

The InChIKey is PYESCIHGDIGXKB-PMACEKPBSA-N. The full InChI is InChI=1S/C25H30F3N5O6/c26-25(27,28)13-20(33-24(38)39-15-17-5-2-1-3-6-17)22(36)32-19(7-4-12-30-23(29)37)21(35)31-18-10-8-16(14-34)9-11-18/h1-3,5-6,8-11,19-20,34H,4,7,12-15H2,(H,31,35)(H,32,36)(H,33,38)(H3,29,30,37)/t19-,20-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate has a molecular weight of 553.54 g/mol, XLogP of 2.30, 13 rotatable bonds, 6 hydrogen bond donors, and 6 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]-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118184126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).