6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid

C54H69F2N11O11 — CID 178006721

IUPAC6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid
SMILESCc1cc(CN2CCOCCOCCN(Cc3cc(CC(=O)N4CCN(CCCN(C)c5ccc6nccc(C(=O)NCC(=O)N7CC(F)(F)C[C@H]7C#N)c6c5)CC4)cc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1
InChIInChI=1S/C54H69F2N11O11/c1-38-26-40(60-47(27-38)52(71)72)35-64-14-18-75-22-24-77-20-16-65(17-21-78-25-23-76-19-15-64)36-41-28-39(29-48(61-41)53(73)74)30-49(68)66-12-10-63(11-13-66)9-3-8-62(2)42-4-5-46-45(31-42)44(6-7-58-46)51(70)59-34-50(69)67-37-54(55,56)32-43(67)33-57/h4-7,26-29,31,43H,3,8-25,30,32,34-37H2,1-2H3,(H,59,70)(H,71,72)(H,73,74)/t43-/m0/s1
InChIKeyKPEPJPLYXWXCMT-QLKFWGTOSA-N
MW1086.21 g/mol
LogP2.82
Rot. Bonds16

About 6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid

6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid (PubChem CID 178006721) has the molecular formula C54H69F2N11O11 and a molecular weight of 1086.21 g/mol. Its IUPAC name is 6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid
PubChem CID178006721
Molecular FormulaC54H69F2N11O11
Molecular Weight1086.21 g/mol
Exact Mass1085.51
IUPAC Name6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid
SMILESCc1cc(CN2CCOCCOCCN(Cc3cc(CC(=O)N4CCN(CCCN(C)c5ccc6nccc(C(=O)NCC(=O)N7CC(F)(F)C[C@H]7C#N)c6c5)CC4)cc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1
InChIInChI=1S/C54H69F2N11O11/c1-38-26-40(60-47(27-38)52(71)72)35-64-14-18-75-22-24-77-20-16-65(17-21-78-25-23-76-19-15-64)36-41-28-39(29-48(61-41)53(73)74)30-49(68)66-12-10-63(11-13-66)9-3-8-62(2)42-4-5-46-45(31-42)44(6-7-58-46)51(70)59-34-50(69)67-37-54(55,56)32-43(67)33-57/h4-7,26-29,31,43H,3,8-25,30,32,34-37H2,1-2H3,(H,59,70)(H,71,72)(H,73,74)/t43-/m0/s1
InChIKeyKPEPJPLYXWXCMT-QLKFWGTOSA-N
XLogP2.82
TPSA256.66 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.21
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid?
The IUPAC name of 6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid (CID 178006721) is 6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid is Cc1cc(CN2CCOCCOCCN(Cc3cc(CC(=O)N4CCN(CCCN(C)c5ccc6nccc(C(=O)NCC(=O)N7CC(F)(F)C[C@H]7C#N)c6c5)CC4)cc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1.
What is the InChIKey of 6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid?
The InChIKey is KPEPJPLYXWXCMT-QLKFWGTOSA-N. The full InChI is InChI=1S/C54H69F2N11O11/c1-38-26-40(60-47(27-38)52(71)72)35-64-14-18-75-22-24-77-20-16-65(17-21-78-25-23-76-19-15-64)36-41-28-39(29-48(61-41)53(73)74)30-49(68)66-12-10-63(11-13-66)9-3-8-62(2)42-4-5-46-45(31-42)44(6-7-58-46)51(70)59-34-50(69)67-37-54(55,56)32-43(67)33-57/h4-7,26-29,31,43H,3,8-25,30,32,34-37H2,1-2H3,(H,59,70)(H,71,72)(H,73,74)/t43-/m0/s1.
What are the key properties of 6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid?
6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid has a molecular weight of 1086.21 g/mol, XLogP of 2.82, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[16-[[6-carboxy-4-[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]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 178006721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).