2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

C37H50F2N10O7 — CID 139400513

IUPAC2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCN(CCCN1CCN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIInChI=1S/C37H50F2N10O7/c1-43(27-3-4-31-30(19-27)29(5-6-41-31)36(56)42-22-32(50)49-26-37(38,39)20-28(49)21-40)7-2-8-44-15-17-48(18-16-44)33(51)23-45-9-11-46(24-34(52)53)13-14-47(12-10-45)25-35(54)55/h3-6,19,28H,2,7-18,20,22-26H2,1H3,(H,42,56)(H,52,53)(H,54,55)/t28-/m0/s1
InChIKeyAPILFOLSMKOIDY-NDEPHWFRSA-N
MW784.87 g/mol
LogP-0.22
Rot. Bonds14

About 2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 139400513) has the molecular formula C37H50F2N10O7 and a molecular weight of 784.87 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
PubChem CID139400513
Molecular FormulaC37H50F2N10O7
Molecular Weight784.87 g/mol
Exact Mass784.38
IUPAC Name2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
SMILESCN(CCCN1CCN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIInChI=1S/C37H50F2N10O7/c1-43(27-3-4-31-30(19-27)29(5-6-41-31)36(56)42-22-32(50)49-26-37(38,39)20-28(49)21-40)7-2-8-44-15-17-48(18-16-44)33(51)23-45-9-11-46(24-34(52)53)13-14-47(12-10-45)25-35(54)55/h3-6,19,28H,2,7-18,20,22-26H2,1H3,(H,42,56)(H,52,53)(H,54,55)/t28-/m0/s1
InChIKeyAPILFOLSMKOIDY-NDEPHWFRSA-N
XLogP-0.22
TPSA197.20 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.87
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 139400513) is 2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is CN(CCCN1CCN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)c1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is APILFOLSMKOIDY-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H50F2N10O7/c1-43(27-3-4-31-30(19-27)29(5-6-41-31)36(56)42-22-32(50)49-26-37(38,39)20-28(49)21-40)7-2-8-44-15-17-48(18-16-44)33(51)23-45-9-11-46(24-34(52)53)13-14-47(12-10-45)25-35(54)55/h3-6,19,28H,2,7-18,20,22-26H2,1H3,(H,42,56)(H,52,53)(H,54,55)/t28-/m0/s1.
What are the key properties of 2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 784.87 g/mol, XLogP of -0.22, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 139400513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).