1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate

C31H46N6O7 — CID 143266817

IUPAC1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(C)OC(=O)OCCCCO[N+](=O)[O-])cc1)C(C)C(C)C
InChIInChI=1S/C31H46N6O7/c1-6-7-14-29(38)35(23(4)22(2)3)21-25-15-17-26(18-16-25)27-12-8-9-13-28(27)30(32)34-36(33)24(5)44-31(39)42-19-10-11-20-43-37(40)41/h8-9,12-13,15-18,22-24H,6-7,10-11,14,19-21,33H2,1-5H3,(H2,32,34)
InChIKeyYMODRBFOPUZJEW-UHFFFAOYSA-N
MW614.74 g/mol
LogP5.20
Rot. Bonds18

About 1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate

1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate (PubChem CID 143266817) has the molecular formula C31H46N6O7 and a molecular weight of 614.74 g/mol. Its IUPAC name is 1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate.

Molecular Properties

Compound Name1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate
PubChem CID143266817
Molecular FormulaC31H46N6O7
Molecular Weight614.74 g/mol
Exact Mass614.34
IUPAC Name1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(C)OC(=O)OCCCCO[N+](=O)[O-])cc1)C(C)C(C)C
InChIInChI=1S/C31H46N6O7/c1-6-7-14-29(38)35(23(4)22(2)3)21-25-15-17-26(18-16-25)27-12-8-9-13-28(27)30(32)34-36(33)24(5)44-31(39)42-19-10-11-20-43-37(40)41/h8-9,12-13,15-18,22-24H,6-7,10-11,14,19-21,33H2,1-5H3,(H2,32,34)
InChIKeyYMODRBFOPUZJEW-UHFFFAOYSA-N
XLogP5.20
TPSA175.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-nitrooxybutyl 2-[[4-[2-[(Z)-N'-[amino(4-nitrooxybutoxycarbonyl)amino]carbamimidoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 143266698
3-methyl-2-[[4-[2-[2-[1-(3-nitrooxypropoxycarbonyloxy)ethyl]tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 73066302
methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 144597321
[5-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]tetrazol-2-yl]methyl [4-(nitrooxymethyl)phenyl]methyl carbonate;4-nitrooxybutyl formate
CID 143266838
N-[[4-[2-(N-hydrazinylidenecarbamimidoyl)phenyl]phenyl]methyl]-N-(3-methylbutan-2-yl)pentanamide
CID 169122311
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344
(2R)-3-methyl-2-[[4-[2-[2-(3-nitrooxypropoxycarbonyloxymethyl)tetrazol-5-yl]phenyl]phenyl]methyl-pentanoylamino]butanoic acid
CID 11606908
N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-3-amino-1-oxobutan-2-yl]pentanamide
CID 145267743
N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-1-amino-3-oxopropan-2-yl]pentanamide
CID 126671892
[4-[amino-[(Z)-[amino-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]methylidene]amino]amino]-4-oxobutyl] nitrate
CID 143266571
3-[[4-[2-[(Z)-N'-[amino-[2-(2-nitrooxyethoxy)ethoxycarbonyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143266487
1-formyloxyethyl 3-[[4-[2-[(Z)-N'-[amino-[1-[[4-(nitrooxymethyl)phenyl]methoxycarbonyloxy]ethyl]amino]carbamimidoyl]phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;methoxycyclohexane
CID 143266563

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate?
The IUPAC name of 1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate (CID 143266817) is 1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate.
What is the SMILES notation for 1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate?
The canonical SMILES for 1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate is CCCCC(=O)N(Cc1ccc(-c2ccccc2/C(N)=N/N(N)C(C)OC(=O)OCCCCO[N+](=O)[O-])cc1)C(C)C(C)C.
What is the InChIKey of 1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate?
The InChIKey is YMODRBFOPUZJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O7/c1-6-7-14-29(38)35(23(4)22(2)3)21-25-15-17-26(18-16-25)27-12-8-9-13-28(27)30(32)34-36(33)24(5)44-31(39)42-19-10-11-20-43-37(40)41/h8-9,12-13,15-18,22-24H,6-7,10-11,14,19-21,33H2,1-5H3,(H2,32,34).
What are the key properties of 1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate?
1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate has a molecular weight of 614.74 g/mol, XLogP of 5.20, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[(Z)-[amino-[2-[4-[[3-methylbutan-2-yl(pentanoyl)amino]methyl]phenyl]phenyl]methylidene]amino]amino]ethyl 4-nitrooxybutyl carbonate is sourced from PubChem (CID 143266817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).