[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate

C26H44N6O5 — CID 167147568

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate (PubChem CID 167147568) has the molecular formula C26H44N6O5 and a molecular weight of 520.68 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate
• PubChem CID: 167147568
• Molecular Formula: C26H44N6O5
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.34
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate
• SMILES: CCNCCN(CC)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](C)C(C)C)cc1
• InChI: InChI=1S/C26H44N6O5/c1-6-28-15-16-32(7-2)26(36)37-17-20-10-12-21(13-11-20)30-24(34)22(9-8-14-29-25(27)35)31-23(33)19(5)18(3)4/h10-13,18-19,22,28H,6-9,14-17H2,1-5H3,(H,30,34)(H,31,33)(H3,27,29,35)/t19-,22-/m0/s1
• InChIKey: BXTMJRVNZHVYEN-UGKGYDQZSA-N
• XLogP: 2.42
• TPSA: 154.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
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 [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate (CID 167147568) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate is CCNCCN(CC)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](C)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate?

The InChIKey is BXTMJRVNZHVYEN-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H44N6O5/c1-6-28-15-16-32(7-2)26(36)37-17-20-10-12-21(13-11-20)30-24(34)22(9-8-14-29-25(27)35)31-23(33)19(5)18(3)4/h10-13,18-19,22,28H,6-9,14-17H2,1-5H3,(H,30,34)(H,31,33)(H3,27,29,35)/t19-,22-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate has a molecular weight of 520.68 g/mol, XLogP of 2.42, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethyl-N-[2-(ethylamino)ethyl]carbamate is sourced from PubChem (CID 167147568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).