[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate

C58H77N13O14 — CID 167089767

About [4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate (PubChem CID 167089767) has the molecular formula C58H77N13O14 and a molecular weight of 1180.33 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate
• PubChem CID: 167089767
• Molecular Formula: C58H77N13O14
• Molecular Weight: 1180.33 g/mol
• Exact Mass: 1179.57
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate
• SMILES: CC(C)C(NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCOc2ccc3cc2CCCCN(C)c2ccncc2NC(=O)c2nc-3cnc2N)cc1
• InChI: InChI=1S/C58H77N13O14/c1-38(2)51(69-48(72)19-26-80-28-30-82-32-33-83-31-29-81-27-24-71-49(73)16-17-50(71)74)55(76)67-43(9-6-20-62-57(60)78)54(75)65-42-13-10-39(11-14-42)37-85-58(79)63-21-7-25-84-47-15-12-40-34-41(47)8-4-5-23-70(3)46-18-22-61-35-45(46)68-56(77)52-53(59)64-36-44(40)66-52/h10-18,22,34-36,38,43,51H,4-9,19-21,23-33,37H2,1-3H3,(H2,59,64)(H,63,79)(H,65,75)(H,67,76)(H,68,77)(H,69,72)(H3,60,62,78)/t43-,51?/m0/s1
• InChIKey: ZEBAKHBNDFAEOX-HRVVZGNGSA-N
• XLogP: 3.23
• TPSA: 361.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.33
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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 [4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate (CID 167089767) is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate is CC(C)C(NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCOc2ccc3cc2CCCCN(C)c2ccncc2NC(=O)c2nc-3cnc2N)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate?

The InChIKey is ZEBAKHBNDFAEOX-HRVVZGNGSA-N. The full InChI is InChI=1S/C58H77N13O14/c1-38(2)51(69-48(72)19-26-80-28-30-82-32-33-83-31-29-81-27-24-71-49(73)16-17-50(71)74)55(76)67-43(9-6-20-62-57(60)78)54(75)65-42-13-10-39(11-14-42)37-85-58(79)63-21-7-25-84-47-15-12-40-34-41(47)8-4-5-23-70(3)46-18-22-61-35-45(46)68-56(77)52-53(59)64-36-44(40)66-52/h10-18,22,34-36,38,43,51H,4-9,19-21,23-33,37H2,1-3H3,(H2,59,64)(H,63,79)(H,65,75)(H,67,76)(H,68,77)(H,69,72)(H3,60,62,78)/t43-,51?/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate has a molecular weight of 1180.33 g/mol, XLogP of 3.23, 32 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate is sourced from PubChem (CID 167089767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).