1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione

C34H52N5O3P — CID 176696067

IUPAC1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione
SMILESCCC(=O)C(C)(C)CCC(C)(C)C(=O)N1Cc2ccccc2/C(N)=C(/N(N)C(C)(C)CCP(C)(=O)NC)c2ccccc21
InChIInChI=1S/C34H52N5O3P/c1-10-28(40)32(2,3)19-20-33(4,5)31(41)38-23-24-15-11-12-16-25(24)29(35)30(26-17-13-14-18-27(26)38)39(36)34(6,7)21-22-43(9,42)37-8/h11-18H,10,19-23,35-36H2,1-9H3,(H,37,42)/b30-29-
InChIKeyGHOQZLUNYVZSDQ-FLWNBWAVSA-N
MW609.80 g/mol
LogP6.60
Rot. Bonds12

About 1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione

1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione (PubChem CID 176696067) has the molecular formula C34H52N5O3P and a molecular weight of 609.80 g/mol. Its IUPAC name is 1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione.

Molecular Properties

Compound Name1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione
PubChem CID176696067
Molecular FormulaC34H52N5O3P
Molecular Weight609.80 g/mol
Exact Mass609.38
IUPAC Name1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione
SMILESCCC(=O)C(C)(C)CCC(C)(C)C(=O)N1Cc2ccccc2/C(N)=C(/N(N)C(C)(C)CCP(C)(=O)NC)c2ccccc21
InChIInChI=1S/C34H52N5O3P/c1-10-28(40)32(2,3)19-20-33(4,5)31(41)38-23-24-15-11-12-16-25(24)29(35)30(26-17-13-14-18-27(26)38)39(36)34(6,7)21-22-43(9,42)37-8/h11-18H,10,19-23,35-36H2,1-9H3,(H,37,42)/b30-29-
InChIKeyGHOQZLUNYVZSDQ-FLWNBWAVSA-N
XLogP6.60
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(11Z)-12-[amino(methyl)amino]-5-(5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
CID 142474579
1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea
CID 176980919
1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 145302097
1-(5-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)-2,2-dimethylpentan-1-one
CID 138712585
2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid
CID 167499568
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane
CID 142291738
(11Z)-12-[amino(methyl)amino]-5-(6-methyl-5-methylidenehept-1-en-2-yl)-6H-benzo[c][1]benzazocin-11-amine
CID 142474512
5-[13-(6-cyclopropyl-2,2,5,5-tetramethyl-6-oxohexanoyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]pentanamide
CID 176696063
(Z)-N-[5-[(11Z)-12-amino-11-[amino-[3-methyl-3-(methylaminomethoxy)butyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-5-oxopentyl]-N-methyl-4-oxobut-2-enamide
CID 144960929
1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-2,2,5-trimethylhexan-1-one
CID 155694353
N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide
CID 175626188
4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009

Frequently Asked Questions

What is the IUPAC name of 1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione?
The IUPAC name of 1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione (CID 176696067) is 1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione.
What is the SMILES notation for 1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione?
The canonical SMILES for 1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione is CCC(=O)C(C)(C)CCC(C)(C)C(=O)N1Cc2ccccc2/C(N)=C(/N(N)C(C)(C)CCP(C)(=O)NC)c2ccccc21.
What is the InChIKey of 1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione?
The InChIKey is GHOQZLUNYVZSDQ-FLWNBWAVSA-N. The full InChI is InChI=1S/C34H52N5O3P/c1-10-28(40)32(2,3)19-20-33(4,5)31(41)38-23-24-15-11-12-16-25(24)29(35)30(26-17-13-14-18-27(26)38)39(36)34(6,7)21-22-43(9,42)37-8/h11-18H,10,19-23,35-36H2,1-9H3,(H,37,42)/b30-29-.
What are the key properties of 1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione?
1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione has a molecular weight of 609.80 g/mol, XLogP of 6.60, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11Z)-11-amino-12-[amino-[2-methyl-4-[methyl(methylamino)phosphoryl]butan-2-yl]amino]-6H-benzo[c][1]benzazocin-5-yl]-2,2,5,5-tetramethyloctane-1,6-dione is sourced from PubChem (CID 176696067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).