[4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C75H103N11O24 — CID 170440657

About [4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate

[4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 170440657) has the molecular formula C75H103N11O24 and a molecular weight of 1542.70 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 170440657
• Molecular Formula: C75H103N11O24
• Molecular Weight: 1542.70 g/mol
• Exact Mass: 1541.72
• IUPAC Name: [4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C=C1CO[C@@H](CC[C@]23CC[C@H](O2)C2C[C@@H](O3)[C@H]3O[C@@H](CC(=O)C[C@@H]4CC(C[C@H](O)CNC(=O)OCc5ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc6ccc(NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCN7C(=O)C=CC7=O)cc6)cc5)O[C@H]4C)CC[C@@H]3O2)C1
• InChI: InChI=1S/C75H103N11O24/c1-41-29-54(103-38-41)19-22-75-23-20-58(109-75)60-35-61(110-75)67-59(108-60)16-15-55(107-67)32-52(87)30-49-31-56(106-46(49)6)33-53(88)36-78-73(99)104-39-47-9-13-51(14-10-47)84-72(98)57(34-62(76)89)85-71(97)44(4)81-70(96)45(5)82-74(100)105-40-48-7-11-50(12-8-48)83-64(91)37-77-68(94)42(2)80-69(95)43(3)79-63(90)21-25-101-27-28-102-26-24-86-65(92)17-18-66(86)93/h7-14,17-18,42-46,49,53-61,67,88H,1,15-16,19-40H2,2-6H3,(H2,76,89)(H,77,94)(H,78,99)(H,79,90)(H,80,95)(H,81,96)(H,82,100)(H,83,91)(H,84,98)(H,85,97)/t42-,43-,44-,45-,46-,49+,53-,54-,55+,56?,57-,58-,59-,60?,61+,67-,75-/m0/s1
• InChIKey: LTPIMQYFBIQIOV-NFCSZPRXSA-N
• XLogP: 1.44
• TPSA: 471.97 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1542.70
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

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 [4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of [4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 170440657) is [4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C=C1CO[C@@H](CC[C@]23CC[C@H](O2)C2C[C@@H](O3)[C@H]3O[C@@H](CC(=O)C[C@@H]4CC(C[C@H](O)CNC(=O)OCc5ccc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc6ccc(NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCOCCOCCN7C(=O)C=CC7=O)cc6)cc5)O[C@H]4C)CC[C@@H]3O2)C1.

What is the InChIKey of [4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is LTPIMQYFBIQIOV-NFCSZPRXSA-N. The full InChI is InChI=1S/C75H103N11O24/c1-41-29-54(103-38-41)19-22-75-23-20-58(109-75)60-35-61(110-75)67-59(108-60)16-15-55(107-67)32-52(87)30-49-31-56(106-46(49)6)33-53(88)36-78-73(99)104-39-47-9-13-51(14-10-47)84-72(98)57(34-62(76)89)85-71(97)44(4)81-70(96)45(5)82-74(100)105-40-48-7-11-50(12-8-48)83-64(91)37-77-68(94)42(2)80-69(95)43(3)79-63(90)21-25-101-27-28-102-26-24-86-65(92)17-18-66(86)93/h7-14,17-18,42-46,49,53-61,67,88H,1,15-16,19-40H2,2-6H3,(H2,76,89)(H,77,94)(H,78,99)(H,79,90)(H,80,95)(H,81,96)(H,82,100)(H,83,91)(H,84,98)(H,85,97)/t42-,43-,44-,45-,46-,49+,53-,54-,55+,56?,57-,58-,59-,60?,61+,67-,75-/m0/s1.

What are the key properties of [4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

[4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 1542.70 g/mol, XLogP of 1.44, 40 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 170440657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).