N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide

C44H68N8O6 — CID 102290460

About N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide

N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide (PubChem CID 102290460) has the molecular formula C44H68N8O6 and a molecular weight of 805.08 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide
• PubChem CID: 102290460
• Molecular Formula: C44H68N8O6
• Molecular Weight: 805.08 g/mol
• Exact Mass: 804.53
• IUPAC Name: N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide
• SMILES: CC(=O)N(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCc1ccccc1)C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](C)N)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C44H68N8O6/c1-33(46)27-51(43(57)23-21-35-14-6-3-7-15-35)32-42(56)49-39(26-37-18-10-5-11-19-37)29-50(34(2)53)31-41(55)48-38(20-12-13-25-45)28-52(30-40(47)54)44(58)24-22-36-16-8-4-9-17-36/h4-5,8-11,16-19,33,35,38-39H,3,6-7,12-15,20-32,45-46H2,1-2H3,(H2,47,54)(H,48,55)(H,49,56)/t33-,38-,39-/m0/s1
• InChIKey: IRXGPQQLIYRNDQ-UEQQSRGXSA-N
• XLogP: 2.66
• TPSA: 214.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	805.08
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
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 N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide?

The IUPAC name of N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide (CID 102290460) is N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide.

What is the SMILES notation for N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide?

The canonical SMILES for N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide is CC(=O)N(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCc1ccccc1)C[C@H](Cc1ccccc1)NC(=O)CN(C[C@H](C)N)C(=O)CCC1CCCCC1.

What is the InChIKey of N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide?

The InChIKey is IRXGPQQLIYRNDQ-UEQQSRGXSA-N. The full InChI is InChI=1S/C44H68N8O6/c1-33(46)27-51(43(57)23-21-35-14-6-3-7-15-35)32-42(56)49-39(26-37-18-10-5-11-19-37)29-50(34(2)53)31-41(55)48-38(20-12-13-25-45)28-52(30-40(47)54)44(58)24-22-36-16-8-4-9-17-36/h4-5,8-11,16-19,33,35,38-39H,3,6-7,12-15,20-32,45-46H2,1-2H3,(H2,47,54)(H,48,55)(H,49,56)/t33-,38-,39-/m0/s1.

What are the key properties of N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide?

N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide has a molecular weight of 805.08 g/mol, XLogP of 2.66, 26 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-[acetyl-[2-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)-(3-phenylpropanoyl)amino]hexan-2-yl]amino]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]-2-oxoethyl]-N-[(2S)-2-aminopropyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 102290460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).