[(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide

C30H42N5O3- — CID 162794370

IUPAC[(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
SMILESC[C@H](C=O)CCCCCC[C@H](/C=C/c1ccccc1)CC[C@@H]([N-]c1ccc[nH]1)/C(=C/C(=O)O)CN=C(N)N
InChIInChI=1S/C30H42N5O3/c1-23(22-36)10-5-2-3-6-13-25(16-15-24-11-7-4-8-12-24)17-18-27(35-28-14-9-19-33-28)26(20-29(37)38)21-34-30(31)32/h4,7-9,11-12,14-16,19-20,22-23,25,27,33H,2-3,5-6,10,13,17-18,21H2,1H3,(H,37,38)(H4,31,32,34)/q-1/b16-15+,26-20+/t23-,25+,27+/m0/s1
InChIKeyFYBIYGYDKJRARM-QYVCMXFPSA-N
MW520.70 g/mol
LogP5.96
Rot. Bonds19

About [(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide

[(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162794370) has the molecular formula C30H42N5O3- and a molecular weight of 520.70 g/mol. Its IUPAC name is [(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

Compound Name[(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
PubChem CID162794370
Molecular FormulaC30H42N5O3-
Molecular Weight520.70 g/mol
Exact Mass520.33
IUPAC Name[(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
SMILESC[C@H](C=O)CCCCCC[C@H](/C=C/c1ccccc1)CC[C@@H]([N-]c1ccc[nH]1)/C(=C/C(=O)O)CN=C(N)N
InChIInChI=1S/C30H42N5O3/c1-23(22-36)10-5-2-3-6-13-25(16-15-24-11-7-4-8-12-24)17-18-27(35-28-14-9-19-33-28)26(20-29(37)38)21-34-30(31)32/h4,7-9,11-12,14-16,19-20,22-23,25,27,33H,2-3,5-6,10,13,17-18,21H2,1H3,(H,37,38)(H4,31,32,34)/q-1/b16-15+,26-20+/t23-,25+,27+/m0/s1
InChIKeyFYBIYGYDKJRARM-QYVCMXFPSA-N
XLogP5.96
TPSA148.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide?
The IUPAC name of [(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide (CID 162794370) is [(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide.
What is the SMILES notation for [(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide?
The canonical SMILES for [(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide is C[C@H](C=O)CCCCCC[C@H](/C=C/c1ccccc1)CC[C@@H]([N-]c1ccc[nH]1)/C(=C/C(=O)O)CN=C(N)N.
What is the InChIKey of [(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide?
The InChIKey is FYBIYGYDKJRARM-QYVCMXFPSA-N. The full InChI is InChI=1S/C30H42N5O3/c1-23(22-36)10-5-2-3-6-13-25(16-15-24-11-7-4-8-12-24)17-18-27(35-28-14-9-19-33-28)26(20-29(37)38)21-34-30(31)32/h4,7-9,11-12,14-16,19-20,22-23,25,27,33H,2-3,5-6,10,13,17-18,21H2,1H3,(H,37,38)(H4,31,32,34)/q-1/b16-15+,26-20+/t23-,25+,27+/m0/s1.
What are the key properties of [(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide?
[(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 520.70 g/mol, XLogP of 5.96, 19 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162794370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).