[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate

C25H42N8O6 — CID 163368952

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate (PubChem CID 163368952) has the molecular formula C25H42N8O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
• PubChem CID: 163368952
• Molecular Formula: C25H42N8O6
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.32
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate
• SMILES: CC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NN)C(C)C)cc1
• InChI: InChI=1S/C25H42N8O6/c1-16(2)21(31-27)23(36)30-20(7-6-12-28-24(26)37)22(35)29-19-10-8-18(9-11-19)15-39-25(38)33(5)14-13-32(4)17(3)34/h8-11,16,20-21,31H,6-7,12-15,27H2,1-5H3,(H,29,35)(H,30,36)(H3,26,28,37)/t20-,21-/m0/s1
• InChIKey: IINXSNVNNFXNKQ-SFTDATJTSA-N
• XLogP: 0.09
• TPSA: 201.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate (CID 163368952) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate is CC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NN)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate?

The InChIKey is IINXSNVNNFXNKQ-SFTDATJTSA-N. The full InChI is InChI=1S/C25H42N8O6/c1-16(2)21(31-27)23(36)30-20(7-6-12-28-24(26)37)22(35)29-19-10-8-18(9-11-19)15-39-25(38)33(5)14-13-32(4)17(3)34/h8-11,16,20-21,31H,6-7,12-15,27H2,1-5H3,(H,29,35)(H,30,36)(H3,26,28,37)/t20-,21-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate has a molecular weight of 550.66 g/mol, XLogP of 0.09, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 163368952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).