[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

C40H49N6O4- — CID 162794415

IUPAC[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
SMILESCC(C=O)CCC(N)CCC1C=CC2C3CCC(C([N-]c4ccc[nH]4)C(=CC(=O)O)CN=C(N)N)C2C1c1cc2cc(CC=O)ccc2cc13
InChIInChI=1S/C40H49N6O4/c1-23(22-48)4-9-29(41)10-7-25-8-11-31-30-12-13-32(39(46-35-3-2-15-44-35)28(20-36(49)50)21-45-40(42)43)38(31)37(25)34-19-27-17-24(14-16-47)5-6-26(27)18-33(30)34/h2-3,5-6,8,11,15-20,22-23,25,29-32,37-39,44H,4,7,9-10,12-14,21,41H2,1H3,(H,49,50)(H4,42,43,45)/q-1
InChIKeyWXTLDFFWLDYIHC-UHFFFAOYSA-N
MW677.87 g/mol
LogP6.00
Rot. Bonds16

About [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

[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 (PubChem CID 162794415) has the molecular formula C40H49N6O4- and a molecular weight of 677.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162794415
Molecular FormulaC40H49N6O4-
Molecular Weight677.87 g/mol
Exact Mass677.38
IUPAC Name[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
SMILESCC(C=O)CCC(N)CCC1C=CC2C3CCC(C([N-]c4ccc[nH]4)C(=CC(=O)O)CN=C(N)N)C2C1c1cc2cc(CC=O)ccc2cc13
InChIInChI=1S/C40H49N6O4/c1-23(22-48)4-9-29(41)10-7-25-8-11-31-30-12-13-32(39(46-35-3-2-15-44-35)28(20-36(49)50)21-45-40(42)43)38(31)37(25)34-19-27-17-24(14-16-47)5-6-26(27)18-33(30)34/h2-3,5-6,8,11,15-20,22-23,25,29-32,37-39,44H,4,7,9-10,12-14,21,41H2,1H3,(H,49,50)(H4,42,43,45)/q-1
InChIKeyWXTLDFFWLDYIHC-UHFFFAOYSA-N
XLogP6.00
TPSA191.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 56.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(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-[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
[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
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-formyl-9-hydroxynonyl)-6-(2-oxoethyl)-17-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9,14-hexaenyl]-3-[2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162791666
[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
[(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide
CID 163027580
[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
[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,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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C=O)CCC(N)CCC1C=CC2C3CCC(C([N-]c4ccc[nH]4)C(=CC(=O)O)CN=C(N)N)C2C1c1cc2cc(CC=O)ccc2cc13.
What is the InChIKey of [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?
The InChIKey is WXTLDFFWLDYIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N6O4/c1-23(22-48)4-9-29(41)10-7-25-8-11-31-30-12-13-32(39(46-35-3-2-15-44-35)28(20-36(49)50)21-45-40(42)43)38(31)37(25)34-19-27-17-24(14-16-47)5-6-26(27)18-33(30)34/h2-3,5-6,8,11,15-20,22-23,25,29-32,37-39,44H,4,7,9-10,12-14,21,41H2,1H3,(H,49,50)(H4,42,43,45)/q-1.
What are the key properties of [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?
[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 has a molecular weight of 677.87 g/mol, XLogP of 6.00, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162794415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).