2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid

C66H86N14O8 — CID 87376975

IUPAC2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)c1c(CN[C@@H]2CCN(c3ncccc3C(=O)O)C2)ccc(CN[C@@H]2CCN(c3ncccc3C(=O)O)C2)c1C(C)C.CC(C)c1nc(CN2CCN(c3ncccc3C(=O)O)CC2)c(C(C)C)nc1CN1CCN(c2ncccc2C(=O)O)CC1
InChIInChI=1S/C34H44N6O4.C32H42N8O4/c1-21(2)29-23(17-37-25-11-15-39(19-25)31-27(33(41)42)7-5-13-35-31)9-10-24(30(29)22(3)4)18-38-26-12-16-40(20-26)32-28(34(43)44)8-6-14-36-32;1-21(2)27-25(19-37-11-15-39(16-12-37)29-23(31(41)42)7-5-9-33-29)36-28(22(3)4)26(35-27)20-38-13-17-40(18-14-38)30-24(32(43)44)8-6-10-34-30/h5-10,13-14,21-22,25-26,37-38H,11-12,15-20H2,1-4H3,(H,41,42)(H,43,44);5-10,21-22H,11-20H2,1-4H3,(H,41,42)(H,43,44)/t25-,26-;/m1./s1
InChIKeyKXSPCADFVXVVCB-JUJAXGASSA-N
MW1203.50 g/mol
LogP8.41
Rot. Bonds22

About 2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid

2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 87376975) has the molecular formula C66H86N14O8 and a molecular weight of 1203.50 g/mol. Its IUPAC name is 2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID87376975
Molecular FormulaC66H86N14O8
Molecular Weight1203.50 g/mol
Exact Mass1202.68
IUPAC Name2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)c1c(CN[C@@H]2CCN(c3ncccc3C(=O)O)C2)ccc(CN[C@@H]2CCN(c3ncccc3C(=O)O)C2)c1C(C)C.CC(C)c1nc(CN2CCN(c3ncccc3C(=O)O)CC2)c(C(C)C)nc1CN1CCN(c2ncccc2C(=O)O)CC1
InChIInChI=1S/C34H44N6O4.C32H42N8O4/c1-21(2)29-23(17-37-25-11-15-39(19-25)31-27(33(41)42)7-5-13-35-31)9-10-24(30(29)22(3)4)18-38-26-12-16-40(20-26)32-28(34(43)44)8-6-14-36-32;1-21(2)27-25(19-37-11-15-39(16-12-37)29-23(31(41)42)7-5-9-33-29)36-28(22(3)4)26(35-27)20-38-13-17-40(18-14-38)30-24(32(43)44)8-6-10-34-30/h5-10,13-14,21-22,25-26,37-38H,11-12,15-20H2,1-4H3,(H,41,42)(H,43,44);5-10,21-22H,11-20H2,1-4H3,(H,41,42)(H,43,44)/t25-,26-;/m1./s1
InChIKeyKXSPCADFVXVVCB-JUJAXGASSA-N
XLogP8.41
TPSA270.04 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001203.50
LogP ≤ 58.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 87376975) is 2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid is CC(C)c1c(CN[C@@H]2CCN(c3ncccc3C(=O)O)C2)ccc(CN[C@@H]2CCN(c3ncccc3C(=O)O)C2)c1C(C)C.CC(C)c1nc(CN2CCN(c3ncccc3C(=O)O)CC2)c(C(C)C)nc1CN1CCN(c2ncccc2C(=O)O)CC1.
What is the InChIKey of 2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is KXSPCADFVXVVCB-JUJAXGASSA-N. The full InChI is InChI=1S/C34H44N6O4.C32H42N8O4/c1-21(2)29-23(17-37-25-11-15-39(19-25)31-27(33(41)42)7-5-13-35-31)9-10-24(30(29)22(3)4)18-38-26-12-16-40(20-26)32-28(34(43)44)8-6-14-36-32;1-21(2)27-25(19-37-11-15-39(16-12-37)29-23(31(41)42)7-5-9-33-29)36-28(22(3)4)26(35-27)20-38-13-17-40(18-14-38)30-24(32(43)44)8-6-10-34-30/h5-10,13-14,21-22,25-26,37-38H,11-12,15-20H2,1-4H3,(H,41,42)(H,43,44);5-10,21-22H,11-20H2,1-4H3,(H,41,42)(H,43,44)/t25-,26-;/m1./s1.
What are the key properties of 2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid?
2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 1203.50 g/mol, XLogP of 8.41, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[4-(3-carboxy-2-pyridinyl)piperazin-1-yl]methyl]-3,6-di(propan-2-yl)pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid;2-[(3R)-3-[[4-[[[(3R)-1-(3-carboxy-2-pyridinyl)pyrrolidin-3-yl]amino]methyl]-2,3-di(propan-2-yl)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 87376975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).