[(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide

C34H46N5O4- — CID 162794378

IUPAC[(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
SMILESNC(N)=NC/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c1ccc2ccccc2c1)[N-]c1ccc[nH]1
InChIInChI=1S/C34H46N5O4/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/h5-7,12-16,19,21-22,24-25,27,31,37,40H,1-4,8-11,17-18,20,23H2,(H,42,43)(H4,35,36,38)/q-1/b30-22+/t25-,27-,31-/m0/s1
InChIKeyXYPLJSXTDVBGPZ-NUGZGNNRSA-N
MW588.77 g/mol
LogP6.32
Rot. Bonds21

About [(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide

[(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162794378) has the molecular formula C34H46N5O4- and a molecular weight of 588.77 g/mol. Its IUPAC name is [(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

Compound Name[(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
PubChem CID162794378
Molecular FormulaC34H46N5O4-
Molecular Weight588.77 g/mol
Exact Mass588.36
IUPAC Name[(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
SMILESNC(N)=NC/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c1ccc2ccccc2c1)[N-]c1ccc[nH]1
InChIInChI=1S/C34H46N5O4/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/h5-7,12-16,19,21-22,24-25,27,31,37,40H,1-4,8-11,17-18,20,23H2,(H,42,43)(H4,35,36,38)/q-1/b30-22+/t25-,27-,31-/m0/s1
InChIKeyXYPLJSXTDVBGPZ-NUGZGNNRSA-N
XLogP6.32
TPSA168.89 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 56.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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Related Compounds

(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
(E,4S,7S)-3-[(diaminomethylideneamino)methyl]-17-hydroxy-7-naphthalen-2-yl-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid
CID 162823966
[(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
[1-[1-(4-amino-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162801188
[(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162950664
[(E,1R)-1-[(1R,12R,13S,14R)-12-[(4S)-4-aminooctyl]-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide
CID 163012883
[4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162794544
(Z,4S,7S,14S)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-14-formyl-17-hydroxy-7-[7-(2-oxoethyl)naphthalen-2-yl]-4-(1H-pyrrol-2-ylamino)heptadec-2-enoic acid
CID 162855778
[(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide
CID 162794444
[3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-[1-(7-formyl-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162859979
[(Z,2S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-4-carboxy-1-[(1R,2R)-1-[(7S)-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162794409
[1-[10-(3-amino-6-methyl-7-oxoheptyl)-16-(2-oxoethyl)-5-pentacyclo[10.8.0.02,7.06,11.014,19]icosa-1(12),8,13,15,17,19-hexaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide
CID 162794415

Frequently Asked Questions

What is the IUPAC name of [(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide?
The IUPAC name of [(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide (CID 162794378) is [(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide.
What is the SMILES notation for [(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide?
The canonical SMILES for [(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide is NC(N)=NC/C(=C\C(=O)O)[C@H](CC[C@H](CCCCCC[C@H](C=O)CCCO)c1ccc2ccccc2c1)[N-]c1ccc[nH]1.
What is the InChIKey of [(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide?
The InChIKey is XYPLJSXTDVBGPZ-NUGZGNNRSA-N. The full InChI is InChI=1S/C34H46N5O4/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/h5-7,12-16,19,21-22,24-25,27,31,37,40H,1-4,8-11,17-18,20,23H2,(H,42,43)(H4,35,36,38)/q-1/b30-22+/t25-,27-,31-/m0/s1.
What are the key properties of [(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide?
[(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 588.77 g/mol, XLogP of 6.32, 21 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162794378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).