propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C47H76N6O14 — CID 160596066

About propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 160596066) has the molecular formula C47H76N6O14 and a molecular weight of 949.15 g/mol. Its IUPAC name is propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 160596066
• Molecular Formula: C47H76N6O14
• Molecular Weight: 949.15 g/mol
• Exact Mass: 948.54
• IUPAC Name: propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(C)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@H](CC(=O)CCOCCOCCOCCOCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1
• InChI: InChI=1S/C47H76N6O14/c1-32(2)38(29-37(54)17-21-62-23-25-64-27-28-65-26-24-63-22-20-53-42(56)30-39(33(3)4)45(53)59)43(57)50-40(11-9-10-12-41(48)55)44(58)49-36-15-13-35(14-16-36)31-66-46(60)51(7)18-19-52(8)47(61)67-34(5)6/h13-16,32-34,38-40H,9-12,17-31H2,1-8H3,(H2,48,55)(H,49,58)(H,50,57)/t38-,39?,40+/m1/s1
• InChIKey: HFJKVDVLCCKERF-MDKVPLBDSA-N
• XLogP: 3.92
• TPSA: 251.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.15
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 160596066) is propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC(C)OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCC(N)=O)NC(=O)[C@H](CC(=O)CCOCCOCCOCCOCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1.

What is the InChIKey of propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is HFJKVDVLCCKERF-MDKVPLBDSA-N. The full InChI is InChI=1S/C47H76N6O14/c1-32(2)38(29-37(54)17-21-62-23-25-64-27-28-65-26-24-63-22-20-53-42(56)30-39(33(3)4)45(53)59)43(57)50-40(11-9-10-12-41(48)55)44(58)49-36-15-13-35(14-16-36)31-66-46(60)51(7)18-19-52(8)47(61)67-34(5)6/h13-16,32-34,38-40H,9-12,17-31H2,1-8H3,(H2,48,55)(H,49,58)(H,50,57)/t38-,39?,40+/m1/s1.

What are the key properties of propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 949.15 g/mol, XLogP of 3.92, 34 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[2-[[4-[[(2S)-7-amino-2-[[(2R)-6-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-7-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 160596066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).