tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C43H76N8O14 — CID 166778912

About tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 166778912) has the molecular formula C43H76N8O14 and a molecular weight of 929.12 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 166778912
• Molecular Formula: C43H76N8O14
• Molecular Weight: 929.12 g/mol
• Exact Mass: 928.55
• IUPAC Name: tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C43H76N8O14/c1-32(2)37(49-36(52)14-19-58-21-23-60-25-27-62-29-30-63-28-26-61-24-22-59-20-15-44)39(54)48-35(9-8-16-46-40(45)55)38(53)47-34-12-10-33(11-13-34)31-64-41(56)50(6)17-18-51(7)42(57)65-43(3,4)5/h10-13,32,35,37H,8-9,14-31,44H2,1-7H3,(H,47,53)(H,48,54)(H,49,52)(H3,45,46,55)/t35-,37+/m1/s1
• InChIKey: BMRWGRQRSHULBG-BZFILIQBSA-N
• XLogP: 1.58
• TPSA: 282.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.12
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 166778912) is tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is BMRWGRQRSHULBG-BZFILIQBSA-N. The full InChI is InChI=1S/C43H76N8O14/c1-32(2)37(49-36(52)14-19-58-21-23-60-25-27-62-29-30-63-28-26-61-24-22-59-20-15-44)39(54)48-35(9-8-16-46-40(45)55)38(53)47-34-12-10-33(11-13-34)31-64-41(56)50(6)17-18-51(7)42(57)65-43(3,4)5/h10-13,32,35,37H,8-9,14-31,44H2,1-7H3,(H,47,53)(H,48,54)(H,49,52)(H3,45,46,55)/t35-,37+/m1/s1.

What are the key properties of tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 929.12 g/mol, XLogP of 1.58, 35 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 166778912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).