3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid

C36H47N5O4 — CID 88939413

IUPAC3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid
SMILESC=C(NC[C@H]1CCC[C@@H](c2ccc(C)cc2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCC(c3cccc(C(=O)O)c3)C2)CC1
InChIInChI=1S/C36H47N5O4/c1-24-10-12-27(13-11-24)33-9-5-8-32(45-33)21-38-26(3)25(2)34(39-23-37)35(42)40-18-15-31(16-19-40)41-17-14-30(22-41)28-6-4-7-29(20-28)36(43)44/h4,6-7,10-13,20,23,30-33,38H,3,5,8-9,14-19,21-22H2,1-2H3,(H2,37,39)(H,43,44)/b34-25-/t30?,32-,33+/m1/s1
InChIKeyGHQXHOFIAWANHT-YOJKULFVSA-N
MW613.80 g/mol
LogP5.15
Rot. Bonds10

About 3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid

3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid (PubChem CID 88939413) has the molecular formula C36H47N5O4 and a molecular weight of 613.80 g/mol. Its IUPAC name is 3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid
PubChem CID88939413
Molecular FormulaC36H47N5O4
Molecular Weight613.80 g/mol
Exact Mass613.36
IUPAC Name3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid
SMILESC=C(NC[C@H]1CCC[C@@H](c2ccc(C)cc2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCC(c3cccc(C(=O)O)c3)C2)CC1
InChIInChI=1S/C36H47N5O4/c1-24-10-12-27(13-11-24)33-9-5-8-32(45-33)21-38-26(3)25(2)34(39-23-37)35(42)40-18-15-31(16-19-40)41-17-14-30(22-41)28-6-4-7-29(20-28)36(43)44/h4,6-7,10-13,20,23,30-33,38H,3,5,8-9,14-19,21-22H2,1-2H3,(H2,37,39)(H,43,44)/b34-25-/t30?,32-,33+/m1/s1
InChIKeyGHQXHOFIAWANHT-YOJKULFVSA-N
XLogP5.15
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid (CID 88939413) is 3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid is C=C(NC[C@H]1CCC[C@@H](c2ccc(C)cc2)O1)/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCC(c3cccc(C(=O)O)c3)C2)CC1.
What is the InChIKey of 3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is GHQXHOFIAWANHT-YOJKULFVSA-N. The full InChI is InChI=1S/C36H47N5O4/c1-24-10-12-27(13-11-24)33-9-5-8-32(45-33)21-38-26(3)25(2)34(39-23-37)35(42)40-18-15-31(16-19-40)41-17-14-30(22-41)28-6-4-7-29(20-28)36(43)44/h4,6-7,10-13,20,23,30-33,38H,3,5,8-9,14-19,21-22H2,1-2H3,(H2,37,39)(H,43,44)/b34-25-/t30?,32-,33+/m1/s1.
What are the key properties of 3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid?
3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 613.80 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[(2Z)-2-(aminomethylideneamino)-3-methyl-4-[[(2R,6S)-6-(4-methylphenyl)oxan-2-yl]methylamino]penta-2,4-dienoyl]piperidin-4-yl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 88939413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).