2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate

C25H29N5O5 — CID 175630088

IUPAC2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)N=O)Cc2ccccc21
InChIInChI=1S/C25H29N5O5/c1-16(2)25(33)35-14-13-30(27)24-18-8-4-3-7-17(18)15-29(22(32)12-11-21(31)28-34)20-10-6-5-9-19(20)23(24)26/h3-10,16H,11-15,26-27H2,1-2H3/b24-23-
InChIKeyCZIZLGHINBTIDQ-VHXPQNKSSA-N
MW479.54 g/mol
LogP2.77
Rot. Bonds8

About 2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate

2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate (PubChem CID 175630088) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
PubChem CID175630088
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)N=O)Cc2ccccc21
InChIInChI=1S/C25H29N5O5/c1-16(2)25(33)35-14-13-30(27)24-18-8-4-3-7-17(18)15-29(22(32)12-11-21(31)28-34)20-10-6-5-9-19(20)23(24)26/h3-10,16H,11-15,26-27H2,1-2H3/b24-23-
InChIKeyCZIZLGHINBTIDQ-VHXPQNKSSA-N
XLogP2.77
TPSA148.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[2-[2-[2-(2-methylpropanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxo-N-propan-2-ylbutanamide
CID 177341841
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
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]acetamide;ethane
CID 142291738
2-amino-6-[amino-[(11Z)-11-amino-5-(6-oxooctanoyl)-6H-benzo[c][1]benzazocin-12-yl]amino]hexanoic acid
CID 167499568
4-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-N-butyl-4-oxobutanamide
CID 178091009
2-[[(3E,4Z,5Z)-2-acetyl-5-amino-3,4-di(ethylidene)-1H-2-benzazocin-6-yl]-aminoamino]ethyl formate
CID 156737103
1-[(11Z)-12-amino-11-[amino(methyl)amino]-6H-benzo[c][1]benzazocin-5-yl]ethanone
CID 145302097
2-[[(11Z)-5-acetyl-12-amino-6H-benzo[c][1]benzazocin-11-yl]-aminoamino]ethyl N-[5-(methylsulfanylamino)-6-oxoheptyl]carbamate;ethane
CID 166157832
4-[(11Z)-12-amino-11-[amino-[2-[2-[2-[3-[[2-[(2,4-dimethyl-6-propylcyclohexyl)methylamino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-N-methyl-4-oxobutanamide
CID 172598060
2-[amino-[(11Z)-11-amino-5-[3-(methylamino)propanoyl]-6H-benzo[c][1]benzazocin-12-yl]amino]ethyl N-pentylcarbamate;3-propoxypropanal
CID 156649535
1-[2-[(11Z)-11-amino-12-[amino(ethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-2-oxoethyl]-1-methylurea
CID 176980919
(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

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate?
The IUPAC name of 2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate (CID 175630088) is 2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate is CC(C)C(=O)OCCN(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)N=O)Cc2ccccc21.
What is the InChIKey of 2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate?
The InChIKey is CZIZLGHINBTIDQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-16(2)25(33)35-14-13-30(27)24-18-8-4-3-7-17(18)15-29(22(32)12-11-21(31)28-34)20-10-6-5-9-19(20)23(24)26/h3-10,16H,11-15,26-27H2,1-2H3/b24-23-.
What are the key properties of 2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate?
2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate has a molecular weight of 479.54 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(11Z)-12-amino-5-(4-nitroso-4-oxobutanoyl)-6H-benzo[c][1]benzazocin-11-yl]amino]ethyl 2-methylpropanoate is sourced from PubChem (CID 175630088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).