[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate

C49H85N9O16 — CID 160750652

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate (PubChem CID 160750652) has the molecular formula C49H85N9O16 and a molecular weight of 1056.27 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate
• PubChem CID: 160750652
• Molecular Formula: C49H85N9O16
• Molecular Weight: 1056.27 g/mol
• Exact Mass: 1055.61
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate
• SMILES: CC(C)[C@H](NC(=O)CNO)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)nn2)cc1
• InChI: InChI=1S/C49H85N9O16/c1-38(2)45(55-44(60)35-53-64)43(59)33-40(7-6-13-51-47(50)62)46(61)54-41-10-8-39(9-11-41)37-74-48(63)52-34-42-36-58(57-56-42)14-16-66-18-20-68-22-24-70-26-28-72-30-32-73-31-29-71-27-25-69-23-21-67-19-17-65-15-12-49(3,4)5/h8-11,36,38,40,45,53,64H,6-7,12-35,37H2,1-5H3,(H,52,63)(H,54,61)(H,55,60)(H3,50,51,62)/t40-,45+/m1/s1
• InChIKey: QVCUZJQNMIVXCB-WGIUJTAOSA-N
• XLogP: 2.37
• TPSA: 314.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 46
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.27
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate (CID 160750652) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate is CC(C)[C@H](NC(=O)CNO)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(C)(C)C)nn2)cc1.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate?

The InChIKey is QVCUZJQNMIVXCB-WGIUJTAOSA-N. The full InChI is InChI=1S/C49H85N9O16/c1-38(2)45(55-44(60)35-53-64)43(59)33-40(7-6-13-51-47(50)62)46(61)54-41-10-8-39(9-11-41)37-74-48(63)52-34-42-36-58(57-56-42)14-16-66-18-20-68-22-24-70-26-28-72-30-32-73-31-29-71-27-25-69-23-21-67-19-17-65-15-12-49(3,4)5/h8-11,36,38,40,45,53,64H,6-7,12-35,37H2,1-5H3,(H,52,63)(H,54,61)(H,55,60)(H3,50,51,62)/t40-,45+/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate has a molecular weight of 1056.27 g/mol, XLogP of 2.37, 46 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[2-(hydroxyamino)acetyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 160750652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).