benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate

C26H41N5O7 — CID 131719971

About benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate

benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate (PubChem CID 131719971) has the molecular formula C26H41N5O7 and a molecular weight of 535.64 g/mol. Its IUPAC name is benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate
• PubChem CID: 131719971
• Molecular Formula: C26H41N5O7
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.30
• IUPAC Name: benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H41N5O7/c1-18(2)14-20(30-24(35)38-26(3,4)5)23(34)29-15-21(32)27-12-13-28-22(33)16-31(6)25(36)37-17-19-10-8-7-9-11-19/h7-11,18,20H,12-17H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t20-/m0/s1
• InChIKey: QFFSSZCRSURGAX-FQEVSTJZSA-N
• XLogP: 1.54
• TPSA: 155.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate (CID 131719971) is benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)NCCNC(=O)CN(C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate?

The InChIKey is QFFSSZCRSURGAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H41N5O7/c1-18(2)14-20(30-24(35)38-26(3,4)5)23(34)29-15-21(32)27-12-13-28-22(33)16-31(6)25(36)37-17-19-10-8-7-9-11-19/h7-11,18,20H,12-17H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t20-/m0/s1.

What are the key properties of benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate?

benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 535.64 g/mol, XLogP of 1.54, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-methyl-N-[2-[2-[[2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 131719971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).