(E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

C27H42N6O3 — CID 162795570

IUPAC(E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
SMILESCCCCCCCC[C@H](CC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)CN=C(N)N)Cc1ccc(=O)[nH]c1
InChIInChI=1S/C27H42N6O3/c1-2-3-4-5-6-7-9-20(16-21-12-14-25(34)31-18-21)11-13-23(33-24-10-8-15-30-24)22(17-26(35)36)19-32-27(28)29/h8,10,12,14-15,17-18,20,23,30,33H,2-7,9,11,13,16,19H2,1H3,(H,31,34)(H,35,36)(H4,28,29,32)/b22-17+/t20-,23-/m1/s1
InChIKeyLGAZNCJIUZGTDO-WXRIWMHGSA-N
MW498.67 g/mol
LogP4.16
Rot. Bonds18

About (E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid

(E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (PubChem CID 162795570) has the molecular formula C27H42N6O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is (E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.

Molecular Properties

Compound Name(E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
PubChem CID162795570
Molecular FormulaC27H42N6O3
Molecular Weight498.67 g/mol
Exact Mass498.33
IUPAC Name(E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
SMILESCCCCCCCC[C@H](CC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)CN=C(N)N)Cc1ccc(=O)[nH]c1
InChIInChI=1S/C27H42N6O3/c1-2-3-4-5-6-7-9-20(16-21-12-14-25(34)31-18-21)11-13-23(33-24-10-8-15-30-24)22(17-26(35)36)19-32-27(28)29/h8,10,12,14-15,17-18,20,23,30,33H,2-7,9,11,13,16,19H2,1H3,(H,31,34)(H,35,36)(H4,28,29,32)/b22-17+/t20-,23-/m1/s1
InChIKeyLGAZNCJIUZGTDO-WXRIWMHGSA-N
XLogP4.16
TPSA162.38 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The IUPAC name of (E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid (CID 162795570) is (E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid.
What is the SMILES notation for (E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The canonical SMILES for (E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is CCCCCCCC[C@H](CC[C@@H](Nc1ccc[nH]1)/C(=C/C(=O)O)CN=C(N)N)Cc1ccc(=O)[nH]c1.
What is the InChIKey of (E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
The InChIKey is LGAZNCJIUZGTDO-WXRIWMHGSA-N. The full InChI is InChI=1S/C27H42N6O3/c1-2-3-4-5-6-7-9-20(16-21-12-14-25(34)31-18-21)11-13-23(33-24-10-8-15-30-24)22(17-26(35)36)19-32-27(28)29/h8,10,12,14-15,17-18,20,23,30,33H,2-7,9,11,13,16,19H2,1H3,(H,31,34)(H,35,36)(H4,28,29,32)/b22-17+/t20-,23-/m1/s1.
What are the key properties of (E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid?
(E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid has a molecular weight of 498.67 g/mol, XLogP of 4.16, 18 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,7R)-3-[(diaminomethylideneamino)methyl]-7-[(6-oxo-1H-pyridin-3-yl)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid is sourced from PubChem (CID 162795570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).