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

C37H53N7O3 — CID 123349349

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

N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide (PubChem CID 123349349) has the molecular formula C37H53N7O3 and a molecular weight of 643.88 g/mol. Its IUPAC name is N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide.

Molecular Properties

• Compound Name: N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
• PubChem CID: 123349349
• Molecular Formula: C37H53N7O3
• Molecular Weight: 643.88 g/mol
• Exact Mass: 643.42
• IUPAC Name: N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide
• SMILES: CC(C)C1CCC2(CC1)N=C(c1cccc(OCC3CC3)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCC(N)=NNN)cc1
• InChI: InChI=1S/C37H53N7O3/c1-24(2)26-15-19-37(20-16-26)41-33(29-7-6-8-30(21-29)47-23-25-9-10-25)35(46)44(37)31(17-18-36(3,4)5)27-11-13-28(14-12-27)34(45)40-22-32(38)42-43-39/h6-8,11-14,21,24-26,31,43H,9-10,15-20,22-23,39H2,1-5H3,(H2,38,42)(H,40,45)/t26?,31-,37?/m1/s1
• InChIKey: DTBKVBDHSRPBEQ-GWAOGPDSSA-N
• XLogP: 5.68
• TPSA: 147.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.88
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-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-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide (CID 123349349) is N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-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-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-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-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-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(c1cccc(OCC3CC3)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCC(N)=NNN)cc1.

What is the InChIKey of N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?

The InChIKey is DTBKVBDHSRPBEQ-GWAOGPDSSA-N. The full InChI is InChI=1S/C37H53N7O3/c1-24(2)26-15-19-37(20-16-26)41-33(29-7-6-8-30(21-29)47-23-25-9-10-25)35(46)44(37)31(17-18-36(3,4)5)27-11-13-28(14-12-27)34(45)40-22-32(38)42-43-39/h6-8,11-14,21,24-26,31,43H,9-10,15-20,22-23,39H2,1-5H3,(H2,38,42)(H,40,45)/t26?,31-,37?/m1/s1.

What are the key properties of N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide?

N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-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 643.88 g/mol, XLogP of 5.68, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-2-(aminohydrazinylidene)ethyl]-4-[(1R)-1-[2-[3-(cyclopropylmethoxy)phenyl]-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 123349349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).