[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate

C56H71N11O13 — CID 163250640

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate (PubChem CID 163250640) has the molecular formula C56H71N11O13 and a molecular weight of 1106.25 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate
• PubChem CID: 163250640
• Molecular Formula: C56H71N11O13
• Molecular Weight: 1106.25 g/mol
• Exact Mass: 1105.52
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate
• SMILES: Cc1cccc(-c2[nH]ncc2-c2ccc3ncc(OCCCCNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3c2)n1
• InChI: InChI=1S/C56H71N11O13/c1-37(2)51(65-48(68)19-24-75-26-28-77-30-31-78-29-27-76-25-22-67-49(69)17-18-50(67)70)54(72)64-47(10-7-21-58-55(57)73)53(71)63-42-14-11-39(12-15-42)36-80-56(74)59-20-4-5-23-79-43-33-41-32-40(13-16-45(41)60-34-43)44-35-61-66-52(44)46-9-6-8-38(3)62-46/h6,8-9,11-18,32-35,37,47,51H,4-5,7,10,19-31,36H2,1-3H3,(H,59,74)(H,61,66)(H,63,71)(H,64,72)(H,65,68)(H3,57,58,73)/t47-,51-/m0/s1
• InChIKey: IHCBHBWWQIWCNT-LOLQDQNVSA-N
• XLogP: 4.47
• TPSA: 318.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.25
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate (CID 163250640) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate is Cc1cccc(-c2[nH]ncc2-c2ccc3ncc(OCCCCNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3c2)n1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?

The InChIKey is IHCBHBWWQIWCNT-LOLQDQNVSA-N. The full InChI is InChI=1S/C56H71N11O13/c1-37(2)51(65-48(68)19-24-75-26-28-77-30-31-78-29-27-76-25-22-67-49(69)17-18-50(67)70)54(72)64-47(10-7-21-58-55(57)73)53(71)63-42-14-11-39(12-15-42)36-80-56(74)59-20-4-5-23-79-43-33-41-32-40(13-16-45(41)60-34-43)44-35-61-66-52(44)46-9-6-8-38(3)62-46/h6,8-9,11-18,32-35,37,47,51H,4-5,7,10,19-31,36H2,1-3H3,(H,59,74)(H,61,66)(H,63,71)(H,64,72)(H,65,68)(H3,57,58,73)/t47-,51-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate has a molecular weight of 1106.25 g/mol, XLogP of 4.47, 35 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]quinolin-3-yl]oxybutyl]carbamate is sourced from PubChem (CID 163250640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).