(2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid

C97H181N15O16 — CID 162182794

IUPAC(2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid
SMILESCC(C)(CCCCCCCCCCC(C)(C)C(=O)O)C(=O)O.CNC(=O)CCCCCCCCCCNC(=O)[C@H](CCCCNC(=O)CCCCCCCCCCN)CC(=O)CCCCN=[N+]=[N-].CNC(=O)CCCCCCCCCCNC(=O)[C@H](CCCCNC(=O)CCCCCCCCCCNC(=O)OC(C)(C)C)CC(=O)CCCCN=[N+]=[N-].O=C1CCC(=O)N1
InChIInChI=1S/C40H75N7O6.C35H67N7O4.C18H34O4.C4H5NO2/c1-40(2,3)53-39(52)45-31-22-16-12-8-6-10-14-18-28-37(50)43-29-23-19-25-34(33-35(48)26-20-24-32-46-47-41)38(51)44-30-21-15-11-7-5-9-13-17-27-36(49)42-4;1-38-33(44)24-14-10-6-3-5-9-13-19-28-40-35(46)31(30-32(43)23-17-21-29-41-42-37)22-16-20-27-39-34(45)25-15-11-7-2-4-8-12-18-26-36;1-17(2,15(19)20)13-11-9-7-5-6-8-10-12-14-18(3,4)16(21)22;6-3-1-2-4(7)5-3/h34H,5-33H2,1-4H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52);31H,2-30,36H2,1H3,(H,38,44)(H,39,45)(H,40,46);5-14H2,1-4H3,(H,19,20)(H,21,22);1-2H2,(H,5,6,7)/t34-;31-;;/m11../s1
InChIKeyZPGKNLNOGFXZEU-BSQBKJGESA-N
MW1813.60 g/mol
LogP20.44
Rot. Bonds82

About (2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid

(2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid (PubChem CID 162182794) has the molecular formula C97H181N15O16 and a molecular weight of 1813.60 g/mol. Its IUPAC name is (2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid.

Molecular Properties

Compound Name(2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid
PubChem CID162182794
Molecular FormulaC97H181N15O16
Molecular Weight1813.60 g/mol
Exact Mass1812.38
IUPAC Name(2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid
SMILESCC(C)(CCCCCCCCCCC(C)(C)C(=O)O)C(=O)O.CNC(=O)CCCCCCCCCCNC(=O)[C@H](CCCCNC(=O)CCCCCCCCCCN)CC(=O)CCCCN=[N+]=[N-].CNC(=O)CCCCCCCCCCNC(=O)[C@H](CCCCNC(=O)CCCCCCCCCCNC(=O)OC(C)(C)C)CC(=O)CCCCN=[N+]=[N-].O=C1CCC(=O)N1
InChIInChI=1S/C40H75N7O6.C35H67N7O4.C18H34O4.C4H5NO2/c1-40(2,3)53-39(52)45-31-22-16-12-8-6-10-14-18-28-37(50)43-29-23-19-25-34(33-35(48)26-20-24-32-46-47-41)38(51)44-30-21-15-11-7-5-9-13-17-27-36(49)42-4;1-38-33(44)24-14-10-6-3-5-9-13-19-28-40-35(46)31(30-32(43)23-17-21-29-41-42-37)22-16-20-27-39-34(45)25-15-11-7-2-4-8-12-18-26-36;1-17(2,15(19)20)13-11-9-7-5-6-8-10-12-14-18(3,4)16(21)22;6-3-1-2-4(7)5-3/h34H,5-33H2,1-4H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52);31H,2-30,36H2,1H3,(H,38,44)(H,39,45)(H,40,46);5-14H2,1-4H3,(H,19,20)(H,21,22);1-2H2,(H,5,6,7)/t34-;31-;;/m11../s1
InChIKeyZPGKNLNOGFXZEU-BSQBKJGESA-N
XLogP20.44
TPSA491.38 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds82
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001813.60
LogP ≤ 520.44
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid?
The IUPAC name of (2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid (CID 162182794) is (2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid.
What is the SMILES notation for (2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid?
The canonical SMILES for (2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid is CC(C)(CCCCCCCCCCC(C)(C)C(=O)O)C(=O)O.CNC(=O)CCCCCCCCCCNC(=O)[C@H](CCCCNC(=O)CCCCCCCCCCN)CC(=O)CCCCN=[N+]=[N-].CNC(=O)CCCCCCCCCCNC(=O)[C@H](CCCCNC(=O)CCCCCCCCCCNC(=O)OC(C)(C)C)CC(=O)CCCCN=[N+]=[N-].O=C1CCC(=O)N1.
What is the InChIKey of (2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid?
The InChIKey is ZPGKNLNOGFXZEU-BSQBKJGESA-N. The full InChI is InChI=1S/C40H75N7O6.C35H67N7O4.C18H34O4.C4H5NO2/c1-40(2,3)53-39(52)45-31-22-16-12-8-6-10-14-18-28-37(50)43-29-23-19-25-34(33-35(48)26-20-24-32-46-47-41)38(51)44-30-21-15-11-7-5-9-13-17-27-36(49)42-4;1-38-33(44)24-14-10-6-3-5-9-13-19-28-40-35(46)31(30-32(43)23-17-21-29-41-42-37)22-16-20-27-39-34(45)25-15-11-7-2-4-8-12-18-26-36;1-17(2,15(19)20)13-11-9-7-5-6-8-10-12-14-18(3,4)16(21)22;6-3-1-2-4(7)5-3/h34H,5-33H2,1-4H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52);31H,2-30,36H2,1H3,(H,38,44)(H,39,45)(H,40,46);5-14H2,1-4H3,(H,19,20)(H,21,22);1-2H2,(H,5,6,7)/t34-;31-;;/m11../s1.
What are the key properties of (2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid?
(2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid has a molecular weight of 1813.60 g/mol, XLogP of 20.44, 82 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(11-aminoundecanoylamino)butyl]-8-azido-N-[11-(methylamino)-11-oxoundecyl]-4-oxooctanamide;tert-butyl N-[11-[[(5R)-11-azido-5-[[11-(methylamino)-11-oxoundecyl]carbamoyl]-7-oxoundecyl]amino]-11-oxoundecyl]carbamate;pyrrolidine-2,5-dione;2,2,13,13-tetramethyltetradecanedioic acid is sourced from PubChem (CID 162182794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).