5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid

C67H82N14O18 — CID 166923413

About 5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid

5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid (PubChem CID 166923413) has the molecular formula C67H82N14O18 and a molecular weight of 1371.47 g/mol. Its IUPAC name is 5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid
• PubChem CID: 166923413
• Molecular Formula: C67H82N14O18
• Molecular Weight: 1371.47 g/mol
• Exact Mass: 1370.59
• IUPAC Name: 5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid
• SMILES: Cc1cccc(-c2[nH]c(CNc3ccc(C)c(C(=O)O)c3)nc2-c2ccc3ncc(OCCNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)nc3c2)n1
• InChI: InChI=1S/C67H82N14O18/c1-40(2)59(80-63(88)51(18-21-58(85)86)75-54(82)22-26-94-29-31-96-33-34-97-32-30-95-28-25-81-56(83)19-20-57(81)84)64(89)77-50(9-6-23-69-66(68)92)62(87)74-45-15-11-43(12-16-45)39-99-67(93)70-24-27-98-55-38-72-48-17-13-44(35-52(48)76-55)60-61(49-8-5-7-42(4)73-49)79-53(78-60)37-71-46-14-10-41(3)47(36-46)65(90)91/h5,7-8,10-17,19-20,35-36,38,40,50-51,59,71H,6,9,18,21-34,37,39H2,1-4H3,(H,70,93)(H,74,87)(H,75,82)(H,77,89)(H,78,79)(H,80,88)(H,85,86)(H,90,91)(H3,68,69,92)/t50-,51-,59-/m0/s1
• InChIKey: JEOZKVJZILRIFO-ZPYRKVGRSA-N
• XLogP: 4.06
• TPSA: 447.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.47
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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 5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid?

The IUPAC name of 5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid (CID 166923413) is 5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid.

What is the SMILES notation for 5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid?

The canonical SMILES for 5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid is Cc1cccc(-c2[nH]c(CNc3ccc(C)c(C(=O)O)c3)nc2-c2ccc3ncc(OCCNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)nc3c2)n1.

What is the InChIKey of 5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid?

The InChIKey is JEOZKVJZILRIFO-ZPYRKVGRSA-N. The full InChI is InChI=1S/C67H82N14O18/c1-40(2)59(80-63(88)51(18-21-58(85)86)75-54(82)22-26-94-29-31-96-33-34-97-32-30-95-28-25-81-56(83)19-20-57(81)84)64(89)77-50(9-6-23-69-66(68)92)62(87)74-45-15-11-43(12-16-45)39-99-67(93)70-24-27-98-55-38-72-48-17-13-44(35-52(48)76-55)60-61(49-8-5-7-42(4)73-49)79-53(78-60)37-71-46-14-10-41(3)47(36-46)65(90)91/h5,7-8,10-17,19-20,35-36,38,40,50-51,59,71H,6,9,18,21-34,37,39H2,1-4H3,(H,70,93)(H,74,87)(H,75,82)(H,77,89)(H,78,79)(H,80,88)(H,85,86)(H,90,91)(H3,68,69,92)/t50-,51-,59-/m0/s1.

What are the key properties of 5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid?

5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid has a molecular weight of 1371.47 g/mol, XLogP of 4.06, 42 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinoxalin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 166923413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).