[(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

C35H47N6O2- — CID 163012883

IUPAC[(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
SMILESCCCC[C@H](N)CCC[C@H]1c2cc3ccccc3cc2[C@@H]2CC[C@@H]([C@@H]([N-]c3ccc[nH]3)/C(=C/C(=O)O)CN=C(N)N)[C@H]1C2
InChIInChI=1S/C35H47N6O2/c1-2-3-10-26(36)11-6-12-27-30-19-24(29-17-22-8-4-5-9-23(22)18-31(27)29)14-15-28(30)34(41-32-13-7-16-39-32)25(20-33(42)43)21-40-35(37)38/h4-5,7-9,13,16-18,20,24,26-28,30,34,39H,2-3,6,10-12,14-15,19,21,36H2,1H3,(H,42,43)(H4,37,38,40)/q-1/b25-20+/t24-,26+,27-,28-,30+,34+/m1/s1
InChIKeyMAJYPEZASHACDH-GOCJSQBXSA-N
MW583.80 g/mol
LogP6.81
Rot. Bonds14

About [(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

[(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 (PubChem CID 163012883) has the molecular formula C35H47N6O2- and a molecular weight of 583.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163012883
Molecular FormulaC35H47N6O2-
Molecular Weight583.80 g/mol
Exact Mass583.38
IUPAC Name[(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
SMILESCCCC[C@H](N)CCC[C@H]1c2cc3ccccc3cc2[C@@H]2CC[C@@H]([C@@H]([N-]c3ccc[nH]3)/C(=C/C(=O)O)CN=C(N)N)[C@H]1C2
InChIInChI=1S/C35H47N6O2/c1-2-3-10-26(36)11-6-12-27-30-19-24(29-17-22-8-4-5-9-23(22)18-31(27)29)14-15-28(30)34(41-32-13-7-16-39-32)25(20-33(42)43)21-40-35(37)38/h4-5,7-9,13,16-18,20,24,26-28,30,34,39H,2-3,6,10-12,14-15,19,21,36H2,1H3,(H,42,43)(H4,37,38,40)/q-1/b25-20+/t24-,26+,27-,28-,30+,34+/m1/s1
InChIKeyMAJYPEZASHACDH-GOCJSQBXSA-N
XLogP6.81
TPSA157.61 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.80
LogP ≤ 56.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC[C@H](N)CCC[C@H]1c2cc3ccccc3cc2[C@@H]2CC[C@@H]([C@@H]([N-]c3ccc[nH]3)/C(=C/C(=O)O)CN=C(N)N)[C@H]1C2.
What is the InChIKey of [(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?
The InChIKey is MAJYPEZASHACDH-GOCJSQBXSA-N. The full InChI is InChI=1S/C35H47N6O2/c1-2-3-10-26(36)11-6-12-27-30-19-24(29-17-22-8-4-5-9-23(22)18-31(27)29)14-15-28(30)34(41-32-13-7-16-39-32)25(20-33(42)43)21-40-35(37)38/h4-5,7-9,13,16-18,20,24,26-28,30,34,39H,2-3,6,10-12,14-15,19,21,36H2,1H3,(H,42,43)(H4,37,38,40)/q-1/b25-20+/t24-,26+,27-,28-,30+,34+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 583.80 g/mol, XLogP of 6.81, 14 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163012883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).