2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid

C74H88N14O14 — CID 171454570

About 2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid

2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid (PubChem CID 171454570) has the molecular formula C74H88N14O14 and a molecular weight of 1397.60 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid
• PubChem CID: 171454570
• Molecular Formula: C74H88N14O14
• Molecular Weight: 1397.60 g/mol
• Exact Mass: 1396.66
• IUPAC Name: 2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid
• SMILES: N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CCc4ccc(O)c(CN(CCN(CC(=O)O)Cc5cc(CCC(=O)N6CCN(CCCOc7ccc8nccc(C(=O)NCC(=O)N9CCC[C@H]9C#N)c8c7)CC6)ccc5O)CC(=O)O)c4)CC3)cc12
• InChI: InChI=1S/C74H88N14O14/c75-43-55-5-1-25-87(55)69(93)45-79-73(99)59-19-21-77-63-13-11-57(41-61(59)63)101-37-3-23-81-29-33-85(34-30-81)67(91)17-9-51-7-15-65(89)53(39-51)47-83(49-71(95)96)27-28-84(50-72(97)98)48-54-40-52(8-16-66(54)90)10-18-68(92)86-35-31-82(32-36-86)24-4-38-102-58-12-14-64-62(42-58)60(20-22-78-64)74(100)80-46-70(94)88-26-2-6-56(88)44-76/h7-8,11-16,19-22,39-42,55-56,89-90H,1-6,9-10,17-18,23-38,45-50H2,(H,79,99)(H,80,100)(H,95,96)(H,97,98)/t55-,56-/m0/s1
• InChIKey: YRDKCQZBESGAQT-ATMVKLMESA-N
• XLogP: 4.25
• TPSA: 359.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid (CID 171454570) is 2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN3CCN(C(=O)CCc4ccc(O)c(CN(CCN(CC(=O)O)Cc5cc(CCC(=O)N6CCN(CCCOc7ccc8nccc(C(=O)NCC(=O)N9CCC[C@H]9C#N)c8c7)CC6)ccc5O)CC(=O)O)c4)CC3)cc12.

What is the InChIKey of 2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid?

The InChIKey is YRDKCQZBESGAQT-ATMVKLMESA-N. The full InChI is InChI=1S/C74H88N14O14/c75-43-55-5-1-25-87(55)69(93)45-79-73(99)59-19-21-77-63-13-11-57(41-61(59)63)101-37-3-23-81-29-33-85(34-30-81)67(91)17-9-51-7-15-65(89)53(39-51)47-83(49-71(95)96)27-28-84(50-72(97)98)48-54-40-52(8-16-66(54)90)10-18-68(92)86-35-31-82(32-36-86)24-4-38-102-58-12-14-64-62(42-58)60(20-22-78-64)74(100)80-46-70(94)88-26-2-6-56(88)44-76/h7-8,11-16,19-22,39-42,55-56,89-90H,1-6,9-10,17-18,23-38,45-50H2,(H,79,99)(H,80,100)(H,95,96)(H,97,98)/t55-,56-/m0/s1.

What are the key properties of 2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid?

2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid has a molecular weight of 1397.60 g/mol, XLogP of 4.25, 33 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl-[[5-[3-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 171454570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).