2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid

C43H56F2N10O11 — CID 177383070

IUPAC2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid
SMILESCN(CC(=O)O)C1(CCCCNCCNc2c(NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)c(=O)c2=O)CN(CC(=O)O)CCN(CC(=O)O)C1
InChIInChI=1S/C43H56F2N10O11/c1-52(22-34(57)58)42(25-53(23-35(59)60)15-16-54(26-42)24-36(61)62)9-2-3-10-47-13-14-50-38-37(39(63)40(38)64)49-11-4-5-17-66-29-6-7-32-31(18-29)30(8-12-48-32)41(65)51-21-33(56)55-27-43(44,45)19-28(55)20-46/h6-8,12,18,28,47,49-50H,2-5,9-11,13-17,19,21-27H2,1H3,(H,51,65)(H,57,58)(H,59,60)(H,61,62)/t28-/m0/s1
InChIKeyGMVMZBWANMNQPB-NDEPHWFRSA-N
MW926.98 g/mol
LogP0.31
Rot. Bonds26

About 2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid

2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 177383070) has the molecular formula C43H56F2N10O11 and a molecular weight of 926.98 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID177383070
Molecular FormulaC43H56F2N10O11
Molecular Weight926.98 g/mol
Exact Mass926.41
IUPAC Name2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid
SMILESCN(CC(=O)O)C1(CCCCNCCNc2c(NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)c(=O)c2=O)CN(CC(=O)O)CCN(CC(=O)O)C1
InChIInChI=1S/C43H56F2N10O11/c1-52(22-34(57)58)42(25-53(23-35(59)60)15-16-54(26-42)24-36(61)62)9-2-3-10-47-13-14-50-38-37(39(63)40(38)64)49-11-4-5-17-66-29-6-7-32-31(18-29)30(8-12-48-32)41(65)51-21-33(56)55-27-43(44,45)19-28(55)20-46/h6-8,12,18,28,47,49-50H,2-5,9-11,13-17,19,21-27H2,1H3,(H,51,65)(H,57,58)(H,59,60)(H,61,62)/t28-/m0/s1
InChIKeyGMVMZBWANMNQPB-NDEPHWFRSA-N
XLogP0.31
TPSA287.17 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.98
LogP ≤ 50.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid (CID 177383070) is 2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid is CN(CC(=O)O)C1(CCCCNCCNc2c(NCCCCOc3ccc4nccc(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)c4c3)c(=O)c2=O)CN(CC(=O)O)CCN(CC(=O)O)C1.
What is the InChIKey of 2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is GMVMZBWANMNQPB-NDEPHWFRSA-N. The full InChI is InChI=1S/C43H56F2N10O11/c1-52(22-34(57)58)42(25-53(23-35(59)60)15-16-54(26-42)24-36(61)62)9-2-3-10-47-13-14-50-38-37(39(63)40(38)64)49-11-4-5-17-66-29-6-7-32-31(18-29)30(8-12-48-32)41(65)51-21-33(56)55-27-43(44,45)19-28(55)20-46/h6-8,12,18,28,47,49-50H,2-5,9-11,13-17,19,21-27H2,1H3,(H,51,65)(H,57,58)(H,59,60)(H,61,62)/t28-/m0/s1.
What are the key properties of 2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 926.98 g/mol, XLogP of 0.31, 26 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-6-[carboxymethyl(methyl)amino]-6-[4-[2-[[2-[4-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxybutylamino]-3,4-dioxocyclobuten-1-yl]amino]ethylamino]butyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 177383070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).