4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane

C69H110F2N10O12 — CID 177221392

IUPAC4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane
SMILESCC.CC(=O)N1Cc2cccc(CC3CCN(C=O)CC3)c2C1.Cc1ccc(CCCCCCCCCCCC(=O)NC(C)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.O=C1CCC(C(=O)N2CCC(F)(F)C2)N1
InChIInChI=1S/C41H70N6O8.C17H22N2O2.C9H12F2N2O2.C2H6/c1-34-17-19-36(20-18-34)15-10-8-6-4-3-5-7-9-11-16-37(48)43-35(2)14-12-13-21-42-38(49)30-44-22-24-45(31-39(50)51)26-28-47(33-41(54)55)29-27-46(25-23-44)32-40(52)53;1-13(21)19-10-16-4-2-3-15(17(16)11-19)9-14-5-7-18(12-20)8-6-14;10-9(11)3-4-13(5-9)8(15)6-1-2-7(14)12-6;1-2/h17-20,35H,3-16,21-33H2,1-2H3,(H,42,49)(H,43,48)(H,50,51)(H,52,53)(H,54,55);2-4,12,14H,5-11H2,1H3;6H,1-5H2,(H,12,14);1-2H3
InChIKeyVTVPKHDDOQYEBZ-UHFFFAOYSA-N
MW1309.69 g/mol
LogP6.82
Rot. Bonds30

About 4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane

4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane (PubChem CID 177221392) has the molecular formula C69H110F2N10O12 and a molecular weight of 1309.69 g/mol. Its IUPAC name is 4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane.

Molecular Properties

Compound Name4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane
PubChem CID177221392
Molecular FormulaC69H110F2N10O12
Molecular Weight1309.69 g/mol
Exact Mass1308.83
IUPAC Name4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane
SMILESCC.CC(=O)N1Cc2cccc(CC3CCN(C=O)CC3)c2C1.Cc1ccc(CCCCCCCCCCCC(=O)NC(C)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.O=C1CCC(C(=O)N2CCC(F)(F)C2)N1
InChIInChI=1S/C41H70N6O8.C17H22N2O2.C9H12F2N2O2.C2H6/c1-34-17-19-36(20-18-34)15-10-8-6-4-3-5-7-9-11-16-37(48)43-35(2)14-12-13-21-42-38(49)30-44-22-24-45(31-39(50)51)26-28-47(33-41(54)55)29-27-46(25-23-44)32-40(52)53;1-13(21)19-10-16-4-2-3-15(17(16)11-19)9-14-5-7-18(12-20)8-6-14;10-9(11)3-4-13(5-9)8(15)6-1-2-7(14)12-6;1-2/h17-20,35H,3-16,21-33H2,1-2H3,(H,42,49)(H,43,48)(H,50,51)(H,52,53)(H,54,55);2-4,12,14H,5-11H2,1H3;6H,1-5H2,(H,12,14);1-2H3
InChIKeyVTVPKHDDOQYEBZ-UHFFFAOYSA-N
XLogP6.82
TPSA273.09 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001309.69
LogP ≤ 56.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane?
The IUPAC name of 4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane (CID 177221392) is 4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane.
What is the SMILES notation for 4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane?
The canonical SMILES for 4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane is CC.CC(=O)N1Cc2cccc(CC3CCN(C=O)CC3)c2C1.Cc1ccc(CCCCCCCCCCCC(=O)NC(C)CCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.O=C1CCC(C(=O)N2CCC(F)(F)C2)N1.
What is the InChIKey of 4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane?
The InChIKey is VTVPKHDDOQYEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H70N6O8.C17H22N2O2.C9H12F2N2O2.C2H6/c1-34-17-19-36(20-18-34)15-10-8-6-4-3-5-7-9-11-16-37(48)43-35(2)14-12-13-21-42-38(49)30-44-22-24-45(31-39(50)51)26-28-47(33-41(54)55)29-27-46(25-23-44)32-40(52)53;1-13(21)19-10-16-4-2-3-15(17(16)11-19)9-14-5-7-18(12-20)8-6-14;10-9(11)3-4-13(5-9)8(15)6-1-2-7(14)12-6;1-2/h17-20,35H,3-16,21-33H2,1-2H3,(H,42,49)(H,43,48)(H,50,51)(H,52,53)(H,54,55);2-4,12,14H,5-11H2,1H3;6H,1-5H2,(H,12,14);1-2H3.
What are the key properties of 4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane?
4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane has a molecular weight of 1309.69 g/mol, XLogP of 6.82, 30 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetyl-1,3-dihydroisoindol-4-yl)methyl]piperidine-1-carbaldehyde;2-[4,7-bis(carboxymethyl)-10-[2-[5-[12-(4-methylphenyl)dodecanoylamino]hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-2-one;ethane is sourced from PubChem (CID 177221392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).