[4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C37H60N8O8 — CID 164976921

About [4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 164976921) has the molecular formula C37H60N8O8 and a molecular weight of 744.93 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 164976921
• Molecular Formula: C37H60N8O8
• Molecular Weight: 744.93 g/mol
• Exact Mass: 744.45
• IUPAC Name: [4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)[C@H](NC(=O)NCCOCCOCCn1cc(C(C)(C)C)nn1)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C37H60N8O8/c1-25(2)31(42-35(50)40-16-18-51-20-21-52-19-17-45-23-30(43-44-45)36(3,4)5)29(46)22-27(10-9-15-39-34(38)49)32(47)41-28-13-11-26(12-14-28)24-53-33(48)37(6,7)8/h11-14,23,25,27,31H,9-10,15-22,24H2,1-8H3,(H,41,47)(H3,38,39,49)(H2,40,42,50)/t27-,31+/m1/s1
• InChIKey: SAEWGXPUTUKCNP-JOMNFKBKSA-N
• XLogP: 3.68
• TPSA: 217.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.93
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 164976921) is [4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)[C@H](NC(=O)NCCOCCOCCn1cc(C(C)(C)C)nn1)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is SAEWGXPUTUKCNP-JOMNFKBKSA-N. The full InChI is InChI=1S/C37H60N8O8/c1-25(2)31(42-35(50)40-16-18-51-20-21-52-19-17-45-23-30(43-44-45)36(3,4)5)29(46)22-27(10-9-15-39-34(38)49)32(47)41-28-13-11-26(12-14-28)24-53-33(48)37(6,7)8/h11-14,23,25,27,31H,9-10,15-22,24H2,1-8H3,(H,41,47)(H3,38,39,49)(H2,40,42,50)/t27-,31+/m1/s1.

What are the key properties of [4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 744.93 g/mol, XLogP of 3.68, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-5-[2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethylcarbamoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 164976921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).