methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate

C31H38N6O5 — CID 159056611

IUPACmethyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate
SMILESCOC(=O)[C@@H]1CC=CCc2ccc3[nH]c4ccc(cc4c3c2)CC(NC(C)=O)C(=O)N[C@H](CCC/N=C(\C)N)C(=O)N1
InChIInChI=1S/C31H38N6O5/c1-18(32)33-14-6-9-26-29(39)37-27(31(41)42-3)8-5-4-7-20-10-12-24-22(15-20)23-16-21(11-13-25(23)35-24)17-28(30(40)36-26)34-19(2)38/h4-5,10-13,15-16,26-28,35H,6-9,14,17H2,1-3H3,(H2,32,33)(H,34,38)(H,36,40)(H,37,39)/t26-,27+,28?/m1/s1
InChIKeyJXYAGLLETDQLRY-ANUFDVCNSA-N
MW574.68 g/mol
LogP2.17
Rot. Bonds6

About methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate

methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate (PubChem CID 159056611) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate.

Molecular Properties

Compound Namemethyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate
PubChem CID159056611
Molecular FormulaC31H38N6O5
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC Namemethyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate
SMILESCOC(=O)[C@@H]1CC=CCc2ccc3[nH]c4ccc(cc4c3c2)CC(NC(C)=O)C(=O)N[C@H](CCC/N=C(\C)N)C(=O)N1
InChIInChI=1S/C31H38N6O5/c1-18(32)33-14-6-9-26-29(39)37-27(31(41)42-3)8-5-4-7-20-10-12-24-22(15-20)23-16-21(11-13-25(23)35-24)17-28(30(40)36-26)34-19(2)38/h4-5,10-13,15-16,26-28,35H,6-9,14,17H2,1-3H3,(H2,32,33)(H,34,38)(H,36,40)(H,37,39)/t26-,27+,28?/m1/s1
InChIKeyJXYAGLLETDQLRY-ANUFDVCNSA-N
XLogP2.17
TPSA167.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate?
The IUPAC name of methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate (CID 159056611) is methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate.
What is the SMILES notation for methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate?
The canonical SMILES for methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate is COC(=O)[C@@H]1CC=CCc2ccc3[nH]c4ccc(cc4c3c2)CC(NC(C)=O)C(=O)N[C@H](CCC/N=C(\C)N)C(=O)N1.
What is the InChIKey of methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate?
The InChIKey is JXYAGLLETDQLRY-ANUFDVCNSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-18(32)33-14-6-9-26-29(39)37-27(31(41)42-3)8-5-4-7-20-10-12-24-22(15-20)23-16-21(11-13-25(23)35-24)17-28(30(40)36-26)34-19(2)38/h4-5,10-13,15-16,26-28,35H,6-9,14,17H2,1-3H3,(H2,32,33)(H,34,38)(H,36,40)(H,37,39)/t26-,27+,28?/m1/s1.
What are the key properties of methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate?
methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 2.17, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11R,14S)-8-acetamido-11-[3-(1-aminoethylideneamino)propyl]-9,12-dioxo-10,13,24-triazatetracyclo[17.3.1.12,6.13,22]pentacosa-1(22),2,4,6(25),16,19(23),20-heptaene-14-carboxylate is sourced from PubChem (CID 159056611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).