tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

C69H92N8O18 — CID 159333850

About tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (PubChem CID 159333850) has the molecular formula C69H92N8O18 and a molecular weight of 1321.53 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
• PubChem CID: 159333850
• Molecular Formula: C69H92N8O18
• Molecular Weight: 1321.53 g/mol
• Exact Mass: 1320.65
• IUPAC Name: tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
• SMILES: C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C1
• InChI: InChI=1S/C69H92N8O18/c1-42(2)50(32-49(80)17-12-10-13-26-75-61(82)23-24-62(75)83)63(84)72-53(18-16-25-71-66(70)87)56(81)31-45-19-21-46(22-20-45)41-94-67(88)73-54-35-59(57(90-8)33-51(54)64(85)76-37-43(3)29-47(76)39-78)92-27-14-11-15-28-93-60-36-55(74-68(89)95-69(5,6)7)52(34-58(60)91-9)65(86)77-38-44(4)30-48(77)40-79/h19-24,33-36,42,47-48,50,53,78-79H,3-4,10-18,25-32,37-41H2,1-2,5-9H3,(H,72,84)(H,73,88)(H,74,89)(H3,70,71,87)/t47-,48-,50-,53-/m0/s1
• InChIKey: PUUCHDJTVQUTIA-AHGWZZLUSA-N
• XLogP: 7.72
• TPSA: 350.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1321.53
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The IUPAC name of tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (CID 159333850) is tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is C=C1C[C@@H](CO)N(C(=O)c2cc(OC)c(OCCCCCOc3cc(NC(=O)OC(C)(C)C)c(C(=O)N4CC(=C)C[C@H]4CO)cc3OC)cc2NC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)C1.

What is the InChIKey of tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

The InChIKey is PUUCHDJTVQUTIA-AHGWZZLUSA-N. The full InChI is InChI=1S/C69H92N8O18/c1-42(2)50(32-49(80)17-12-10-13-26-75-61(82)23-24-62(75)83)63(84)72-53(18-16-25-71-66(70)87)56(81)31-45-19-21-46(22-20-45)41-94-67(88)73-54-35-59(57(90-8)33-51(54)64(85)76-37-43(3)29-47(76)39-78)92-27-14-11-15-28-93-60-36-55(74-68(89)95-69(5,6)7)52(34-58(60)91-9)65(86)77-38-44(4)30-48(77)40-79/h19-24,33-36,42,47-48,50,53,78-79H,3-4,10-18,25-32,37-41H2,1-2,5-9H3,(H,72,84)(H,73,88)(H,74,89)(H3,70,71,87)/t47-,48-,50-,53-/m0/s1.

What are the key properties of tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?

tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate has a molecular weight of 1321.53 g/mol, XLogP of 7.72, 36 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[5-[5-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 159333850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).