[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

C37H49N6O4- — CID 162801188

IUPAC[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
SMILESNC(N)=NCC(=CC(=O)O)C(CC1C=Cc2cc3ccc(CC=O)cc3cc2C1CCCC(N)CCCCCCO)[N-]c1ccc[nH]1
InChIInChI=1S/C37H49N6O4/c38-31(7-3-1-2-4-17-44)8-5-9-32-28(14-13-27-20-26-12-11-25(15-18-45)19-29(26)21-33(27)32)22-34(43-35-10-6-16-41-35)30(23-36(46)47)24-42-37(39)40/h6,10-14,16,18-21,23,28,31-32,34,41,44H,1-5,7-9,15,17,22,24,38H2,(H,46,47)(H4,39,40,42)/q-1
InChIKeyHHPDAXPHNXGYCG-UHFFFAOYSA-N
MW641.84 g/mol
LogP5.82
Rot. Bonds20

About [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

[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 (PubChem CID 162801188) has the molecular formula C37H49N6O4- and a molecular weight of 641.84 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162801188
Molecular FormulaC37H49N6O4-
Molecular Weight641.84 g/mol
Exact Mass641.38
IUPAC Name[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
SMILESNC(N)=NCC(=CC(=O)O)C(CC1C=Cc2cc3ccc(CC=O)cc3cc2C1CCCC(N)CCCCCCO)[N-]c1ccc[nH]1
InChIInChI=1S/C37H49N6O4/c38-31(7-3-1-2-4-17-44)8-5-9-32-28(14-13-27-20-26-12-11-25(15-18-45)19-29(26)21-33(27)32)22-34(43-35-10-6-16-41-35)30(23-36(46)47)24-42-37(39)40/h6,10-14,16,18-21,23,28,31-32,34,41,44H,1-5,7-9,15,17,22,24,38H2,(H,46,47)(H4,39,40,42)/q-1
InChIKeyHHPDAXPHNXGYCG-UHFFFAOYSA-N
XLogP5.82
TPSA194.91 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.84
LogP ≤ 55.82
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 [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 with MolForge

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

Launch Full Analysis

Related Compounds

[(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
[1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162791256
[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
[(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
[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
5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid
CID 162822325
[1-[16-(3-amino-6-methyl-7-oxoheptyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-(carboxymethylidene)-4-(diaminomethylideneamino)-6-hydroxyhexan-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162791662
[(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
[(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
[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,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162794421
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NC(N)=NCC(=CC(=O)O)C(CC1C=Cc2cc3ccc(CC=O)cc3cc2C1CCCC(N)CCCCCCO)[N-]c1ccc[nH]1.
What is the InChIKey of [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?
The InChIKey is HHPDAXPHNXGYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N6O4/c38-31(7-3-1-2-4-17-44)8-5-9-32-28(14-13-27-20-26-12-11-25(15-18-45)19-29(26)21-33(27)32)22-34(43-35-10-6-16-41-35)30(23-36(46)47)24-42-37(39)40/h6,10-14,16,18-21,23,28,31-32,34,41,44H,1-5,7-9,15,17,22,24,38H2,(H,46,47)(H4,39,40,42)/q-1.
What are the key properties of [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?
[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 has a molecular weight of 641.84 g/mol, XLogP of 5.82, 20 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162801188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).