N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide

C39H61N7O3 — CID 143970613

IUPACN-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
SMILESCC(C)C1CCC2(CC1)N=C(C1=CC(OCCC(C)(C)C)=CCC1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NC/C(N)=N/NN)cc1
InChIInChI=1S/C39H61N7O3/c1-26(2)27-16-20-39(21-17-27)43-34(30-10-9-11-31(24-30)49-23-22-38(6,7)8)36(48)46(39)32(18-19-37(3,4)5)28-12-14-29(15-13-28)35(47)42-25-33(40)44-45-41/h11-15,24,26-27,32,45H,9-10,16-23,25,41H2,1-8H3,(H2,40,44)(H,42,47)/t27?,32-,39?/m1/s1
InChIKeyZFJSCOXJJAGRMW-UIHJPPPKSA-N
MW675.96 g/mol
LogP6.90
Rot. Bonds13

About N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide

N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide (PubChem CID 143970613) has the molecular formula C39H61N7O3 and a molecular weight of 675.96 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide.

Molecular Properties

Compound NameN-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
PubChem CID143970613
Molecular FormulaC39H61N7O3
Molecular Weight675.96 g/mol
Exact Mass675.48
IUPAC NameN-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
SMILESCC(C)C1CCC2(CC1)N=C(C1=CC(OCCC(C)(C)C)=CCC1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NC/C(N)=N/NN)cc1
InChIInChI=1S/C39H61N7O3/c1-26(2)27-16-20-39(21-17-27)43-34(30-10-9-11-31(24-30)49-23-22-38(6,7)8)36(48)46(39)32(18-19-37(3,4)5)28-12-14-29(15-13-28)35(47)42-25-33(40)44-45-41/h11-15,24,26-27,32,45H,9-10,16-23,25,41H2,1-8H3,(H2,40,44)(H,42,47)/t27?,32-,39?/m1/s1
InChIKeyZFJSCOXJJAGRMW-UIHJPPPKSA-N
XLogP6.90
TPSA147.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.96
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
The IUPAC name of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide (CID 143970613) is N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide.
What is the SMILES notation for N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
The canonical SMILES for N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide is CC(C)C1CCC2(CC1)N=C(C1=CC(OCCC(C)(C)C)=CCC1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NC/C(N)=N/NN)cc1.
What is the InChIKey of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
The InChIKey is ZFJSCOXJJAGRMW-UIHJPPPKSA-N. The full InChI is InChI=1S/C39H61N7O3/c1-26(2)27-16-20-39(21-17-27)43-34(30-10-9-11-31(24-30)49-23-22-38(6,7)8)36(48)46(39)32(18-19-37(3,4)5)28-12-14-29(15-13-28)35(47)42-25-33(40)44-45-41/h11-15,24,26-27,32,45H,9-10,16-23,25,41H2,1-8H3,(H2,40,44)(H,42,47)/t27?,32-,39?/m1/s1.
What are the key properties of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?
N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide has a molecular weight of 675.96 g/mol, XLogP of 6.90, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(3,3-dimethylbutoxy)cyclohexa-1,3-dien-1-yl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide is sourced from PubChem (CID 143970613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).