[4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate

C28H48N8O6 — CID 118018718

About [4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate

[4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate (PubChem CID 118018718) has the molecular formula C28H48N8O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is [4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
• PubChem CID: 118018718
• Molecular Formula: C28H48N8O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.37
• IUPAC Name: [4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
• SMILES: CC(=O)NCCN[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C)cc1)C(C)C
• InChI: InChI=1S/C28H48N8O6/c1-19(2)24(31-15-14-30-20(3)37)26(39)34-23(8-7-13-32-27(29)40)25(38)33-22-11-9-21(10-12-22)18-42-28(41)36(6)17-16-35(4)5/h9-12,19,23-24,31H,7-8,13-18H2,1-6H3,(H,30,37)(H,33,38)(H,34,39)(H3,29,32,40)/t23-,24-/m1/s1
• InChIKey: KYLXYEIWGZGTLW-DNQXCXABSA-N
• XLogP: 0.44
• TPSA: 187.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate (CID 118018718) is [4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate.

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

The canonical SMILES for [4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate is CC(=O)NCCN[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C)cc1)C(C)C.

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

The InChIKey is KYLXYEIWGZGTLW-DNQXCXABSA-N. The full InChI is InChI=1S/C28H48N8O6/c1-19(2)24(31-15-14-30-20(3)37)26(39)34-23(8-7-13-32-27(29)40)25(38)33-22-11-9-21(10-12-22)18-42-28(41)36(6)17-16-35(4)5/h9-12,19,23-24,31H,7-8,13-18H2,1-6H3,(H,30,37)(H,33,38)(H,34,39)(H3,29,32,40)/t23-,24-/m1/s1.

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

[4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate has a molecular weight of 592.74 g/mol, XLogP of 0.44, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-2-[[(2R)-2-(2-acetamidoethylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 118018718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).