benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate

C49H68N10O11 — CID 22871596

About benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate

benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 22871596) has the molecular formula C49H68N10O11 and a molecular weight of 973.14 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 22871596
• Molecular Formula: C49H68N10O11
• Molecular Weight: 973.14 g/mol
• Exact Mass: 972.51
• IUPAC Name: benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C49H68N10O11/c1-34(2)26-39(46(65)53-28-41(60)51-24-25-52-43(62)30-58(3)48(67)69-32-36-18-10-6-11-19-36)57-47(66)40(27-35-16-8-5-9-17-35)56-42(61)29-54-45(64)38(22-14-15-23-50)55-44(63)31-59(4)49(68)70-33-37-20-12-7-13-21-37/h5-13,16-21,34,38-40H,14-15,22-33,50H2,1-4H3,(H,51,60)(H,52,62)(H,53,65)(H,54,64)(H,55,63)(H,56,61)(H,57,66)/t38-,39-,40-/m0/s1
• InChIKey: ALENZTKIBAIAOT-MXVPUGLGSA-N
• XLogP: 0.86
• TPSA: 288.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.14
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate?

The IUPAC name of benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate (CID 22871596) is benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN(C)C(=O)OCc1ccccc1)C(=O)NCC(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate?

The InChIKey is ALENZTKIBAIAOT-MXVPUGLGSA-N. The full InChI is InChI=1S/C49H68N10O11/c1-34(2)26-39(46(65)53-28-41(60)51-24-25-52-43(62)30-58(3)48(67)69-32-36-18-10-6-11-19-36)57-47(66)40(27-35-16-8-5-9-17-35)56-42(61)29-54-45(64)38(22-14-15-23-50)55-44(63)31-59(4)49(68)70-33-37-20-12-7-13-21-37/h5-13,16-21,34,38-40H,14-15,22-33,50H2,1-4H3,(H,51,60)(H,52,62)(H,53,65)(H,54,64)(H,55,63)(H,56,61)(H,57,66)/t38-,39-,40-/m0/s1.

What are the key properties of benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate?

benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 973.14 g/mol, XLogP of 0.86, 29 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-4-methyl-1-[[2-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethylamino]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 22871596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).