2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid

C44H62F2N10O9 — CID 174305026

About 2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid

2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid (PubChem CID 174305026) has the molecular formula C44H62F2N10O9 and a molecular weight of 913.04 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid
• PubChem CID: 174305026
• Molecular Formula: C44H62F2N10O9
• Molecular Weight: 913.04 g/mol
• Exact Mass: 912.47
• IUPAC Name: 2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid
• SMILES: CCN(C)C1(CCCCC(=O)NC2CCN(CC(=O)NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)CC5C#N)c4c3)C2)CN(CC(=O)O)CCN(CC(=O)O)C1
• InChI: InChI=1S/C44H62F2N10O9/c1-3-52(2)43(28-54(26-40(60)61)17-18-55(29-43)27-41(62)63)13-5-4-8-37(57)51-31-12-16-53(24-31)25-38(58)49-14-6-7-19-65-33-9-10-36-35(20-33)34(11-15-48-36)42(64)50-23-39(59)56-30-44(45,46)21-32(56)22-47/h9-11,15,20,31-32H,3-8,12-14,16-19,21,23-30H2,1-2H3,(H,49,58)(H,50,64)(H,51,57)(H,60,61)(H,62,63)
• InChIKey: HXIOTLOYEHPXAN-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 241.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.04
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid (CID 174305026) is 2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid?

The canonical SMILES for 2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid is CCN(C)C1(CCCCC(=O)NC2CCN(CC(=O)NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)CC5C#N)c4c3)C2)CN(CC(=O)O)CCN(CC(=O)O)C1.

What is the InChIKey of 2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid?

The InChIKey is HXIOTLOYEHPXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62F2N10O9/c1-3-52(2)43(28-54(26-40(60)61)17-18-55(29-43)27-41(62)63)13-5-4-8-37(57)51-31-12-16-53(24-31)25-38(58)49-14-6-7-19-65-33-9-10-36-35(20-33)34(11-15-48-36)42(64)50-23-39(59)56-30-44(45,46)21-32(56)22-47/h9-11,15,20,31-32H,3-8,12-14,16-19,21,23-30H2,1-2H3,(H,49,58)(H,50,64)(H,51,57)(H,60,61)(H,62,63).

What are the key properties of 2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid?

2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 913.04 g/mol, XLogP of 1.23, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-6-[5-[[1-[2-[4-[4-[[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-2-oxoethyl]pyrrolidin-3-yl]amino]-5-oxopentyl]-6-[ethyl(methyl)amino]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 174305026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).