2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid

C56H73N7O11 — CID 87714283

IUPAC2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid
SMILESCc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CC(=O)N(CC(=O)O)CC(=O)O)CCCCC3C(C(=O)O)C3(CCN4CCC(N(C(=O)c5ccco5)c5ccc(C)cn5)CC4)CCCCC3)CC2)nc1
InChIInChI=1S/C56H73N7O11/c1-39-13-15-46(57-35-39)62(52(69)44-11-8-32-73-44)41-17-26-59(27-18-41)30-24-55(21-5-3-6-22-55)51(54(71)72)43-10-4-7-23-56(43,34-48(64)61(37-49(65)66)38-50(67)68)25-31-60-28-19-42(20-29-60)63(47-16-14-40(2)36-58-47)53(70)45-12-9-33-74-45/h8-9,11-16,32-33,35-36,41-43,51H,3-7,10,17-31,34,37-38H2,1-2H3,(H,65,66)(H,67,68)(H,71,72)
InChIKeyDQHYMJJLCUFPRV-UHFFFAOYSA-N
MW1020.24 g/mol
LogP8.20
Rot. Bonds21

About 2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid

2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid (PubChem CID 87714283) has the molecular formula C56H73N7O11 and a molecular weight of 1020.24 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid
PubChem CID87714283
Molecular FormulaC56H73N7O11
Molecular Weight1020.24 g/mol
Exact Mass1019.54
IUPAC Name2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid
SMILESCc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CC(=O)N(CC(=O)O)CC(=O)O)CCCCC3C(C(=O)O)C3(CCN4CCC(N(C(=O)c5ccco5)c5ccc(C)cn5)CC4)CCCCC3)CC2)nc1
InChIInChI=1S/C56H73N7O11/c1-39-13-15-46(57-35-39)62(52(69)44-11-8-32-73-44)41-17-26-59(27-18-41)30-24-55(21-5-3-6-22-55)51(54(71)72)43-10-4-7-23-56(43,34-48(64)61(37-49(65)66)38-50(67)68)25-31-60-28-19-42(20-29-60)63(47-16-14-40(2)36-58-47)53(70)45-12-9-33-74-45/h8-9,11-16,32-33,35-36,41-43,51H,3-7,10,17-31,34,37-38H2,1-2H3,(H,65,66)(H,67,68)(H,71,72)
InChIKeyDQHYMJJLCUFPRV-UHFFFAOYSA-N
XLogP8.20
TPSA231.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.24
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid (CID 87714283) is 2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid is Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CC(=O)N(CC(=O)O)CC(=O)O)CCCCC3C(C(=O)O)C3(CCN4CCC(N(C(=O)c5ccco5)c5ccc(C)cn5)CC4)CCCCC3)CC2)nc1.
What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid?
The InChIKey is DQHYMJJLCUFPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H73N7O11/c1-39-13-15-46(57-35-39)62(52(69)44-11-8-32-73-44)41-17-26-59(27-18-41)30-24-55(21-5-3-6-22-55)51(54(71)72)43-10-4-7-23-56(43,34-48(64)61(37-49(65)66)38-50(67)68)25-31-60-28-19-42(20-29-60)63(47-16-14-40(2)36-58-47)53(70)45-12-9-33-74-45/h8-9,11-16,32-33,35-36,41-43,51H,3-7,10,17-31,34,37-38H2,1-2H3,(H,65,66)(H,67,68)(H,71,72).
What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid?
2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid has a molecular weight of 1020.24 g/mol, XLogP of 8.20, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(carboxymethyl)amino]-2-oxoethyl]-2-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]-2-[1-[2-[4-[furan-2-carbonyl-(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 87714283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).