(E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid

C34H47N5O4 — CID 162794379

IUPAC(E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid
SMILESNC(N)=NC/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c1ccc2ccccc2c1)Nc1ccc[nH]1
InChIInChI=1S/C34H47N5O4/c35-34(36)38-23-30(22-33(42)43)31(39-32-14-7-19-37-32)18-17-27(29-16-15-26-12-5-6-13-28(26)21-29)11-4-2-1-3-9-25(24-41)10-8-20-40/h5-7,12-16,19,21-22,24-25,27,31,37,39-40H,1-4,8-11,17-18,20,23H2,(H,42,43)(H4,35,36,38)/b30-22+/t25-,27-,31-/m0/s1
InChIKeyGLQKXPUUFQSRRT-NUGZGNNRSA-N
MW589.78 g/mol
LogP5.72
Rot. Bonds21

About (E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid

(E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid (PubChem CID 162794379) has the molecular formula C34H47N5O4 and a molecular weight of 589.78 g/mol. Its IUPAC name is (E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid.

Molecular Properties

Compound Name(E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid
PubChem CID162794379
Molecular FormulaC34H47N5O4
Molecular Weight589.78 g/mol
Exact Mass589.36
IUPAC Name(E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid
SMILESNC(N)=NC/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c1ccc2ccccc2c1)Nc1ccc[nH]1
InChIInChI=1S/C34H47N5O4/c35-34(36)38-23-30(22-33(42)43)31(39-32-14-7-19-37-32)18-17-27(29-16-15-26-12-5-6-13-28(26)21-29)11-4-2-1-3-9-25(24-41)10-8-20-40/h5-7,12-16,19,21-22,24-25,27,31,37,39-40H,1-4,8-11,17-18,20,23H2,(H,42,43)(H4,35,36,38)/b30-22+/t25-,27-,31-/m0/s1
InChIKeyGLQKXPUUFQSRRT-NUGZGNNRSA-N
XLogP5.72
TPSA166.82 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 55.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-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,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid?
The IUPAC name of (E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid (CID 162794379) is (E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid.
What is the SMILES notation for (E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid?
The canonical SMILES for (E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid is NC(N)=NC/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c1ccc2ccccc2c1)Nc1ccc[nH]1.
What is the InChIKey of (E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid?
The InChIKey is GLQKXPUUFQSRRT-NUGZGNNRSA-N. The full InChI is InChI=1S/C34H47N5O4/c35-34(36)38-23-30(22-33(42)43)31(39-32-14-7-19-37-32)18-17-27(29-16-15-26-12-5-6-13-28(26)21-29)11-4-2-1-3-9-25(24-41)10-8-20-40/h5-7,12-16,19,21-22,24-25,27,31,37,39-40H,1-4,8-11,17-18,20,23H2,(H,42,43)(H4,35,36,38)/b30-22+/t25-,27-,31-/m0/s1.
What are the key properties of (E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid?
(E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid has a molecular weight of 589.78 g/mol, XLogP of 5.72, 21 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,7S,14S)-3-[(diaminomethylideneamino)methyl]-14-formyl-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid is sourced from PubChem (CID 162794379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).