2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

C63H79N17O13 — CID 172512829

About 2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 172512829) has the molecular formula C63H79N17O13 and a molecular weight of 1282.43 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 172512829
• Molecular Formula: C63H79N17O13
• Molecular Weight: 1282.43 g/mol
• Exact Mass: 1281.60
• IUPAC Name: 2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
• SMILES: N#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)CCc3cn(CCCC[C@H](NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)NCCCOc4ccc5nccc(C(=O)NCC(=O)N6CCC[C@H]6C#N)c5c4)nn3)cc12
• InChI: InChI=1S/C63H79N17O13/c64-35-44-7-3-23-79(44)57(83)37-70-61(89)48-16-20-66-52-13-11-46(33-50(48)52)92-31-5-18-68-55(81)15-10-43-39-78(74-73-43)22-2-1-9-54(72-56(82)40-75-25-27-76(41-59(85)86)29-30-77(28-26-75)42-60(87)88)63(91)69-19-6-32-93-47-12-14-53-51(34-47)49(17-21-67-53)62(90)71-38-58(84)80-24-4-8-45(80)36-65/h11-14,16-17,20-21,33-34,39,44-45,54H,1-10,15,18-19,22-32,37-38,40-42H2,(H,68,81)(H,69,91)(H,70,89)(H,71,90)(H,72,82)(H,85,86)(H,87,88)/t44?,45-,54-/m0/s1
• InChIKey: NPVRFLOBVJCIAZ-JLCWSBHBSA-N
• XLogP: 0.71
• TPSA: 392.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.43
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 172512829) is 2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is N#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCNC(=O)CCc3cn(CCCC[C@H](NC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CC4)C(=O)NCCCOc4ccc5nccc(C(=O)NCC(=O)N6CCC[C@H]6C#N)c5c4)nn3)cc12.

What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is NPVRFLOBVJCIAZ-JLCWSBHBSA-N. The full InChI is InChI=1S/C63H79N17O13/c64-35-44-7-3-23-79(44)57(83)37-70-61(89)48-16-20-66-52-13-11-46(33-50(48)52)92-31-5-18-68-55(81)15-10-43-39-78(74-73-43)22-2-1-9-54(72-56(82)40-75-25-27-76(41-59(85)86)29-30-77(28-26-75)42-60(87)88)63(91)69-19-6-32-93-47-12-14-53-51(34-47)49(17-21-67-53)62(90)71-38-58(84)80-24-4-8-45(80)36-65/h11-14,16-17,20-21,33-34,39,44-45,54H,1-10,15,18-19,22-32,37-38,40-42H2,(H,68,81)(H,69,91)(H,70,89)(H,71,90)(H,72,82)(H,85,86)(H,87,88)/t44?,45-,54-/m0/s1.

What are the key properties of 2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 1282.43 g/mol, XLogP of 0.71, 32 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-[2-[[(2S)-1-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-6-[4-[3-[3-[4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropylamino]-3-oxopropyl]triazol-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 172512829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).