[12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate

C37H59N9O7 — CID 146327932

IUPAC[12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate
SMILESCC(CCOC(C)(C)CCNC(=O)OC1C2CCc3nnn(CCC(C)(C)OCCC(C)(C)N=[N+]=[N-])c3CCC21)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C37H59N9O7/c1-25(24-40-30(47)14-20-45-31(48)12-13-32(45)49)15-22-51-36(4,5)16-19-39-34(50)53-33-26-8-10-28-29(11-9-27(26)33)46(44-41-28)21-17-37(6,7)52-23-18-35(2,3)42-43-38/h12-13,25-27,33H,8-11,14-24H2,1-7H3,(H,39,50)(H,40,47)
InChIKeyPBFBCRIRLFTXHH-UHFFFAOYSA-N
MW741.94 g/mol
LogP4.80
Rot. Bonds21

About [12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate

[12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate (PubChem CID 146327932) has the molecular formula C37H59N9O7 and a molecular weight of 741.94 g/mol. Its IUPAC name is [12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate.

Molecular Properties

Compound Name[12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate
PubChem CID146327932
Molecular FormulaC37H59N9O7
Molecular Weight741.94 g/mol
Exact Mass741.45
IUPAC Name[12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate
SMILESCC(CCOC(C)(C)CCNC(=O)OC1C2CCc3nnn(CCC(C)(C)OCCC(C)(C)N=[N+]=[N-])c3CCC21)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C37H59N9O7/c1-25(24-40-30(47)14-20-45-31(48)12-13-32(45)49)15-22-51-36(4,5)16-19-39-34(50)53-33-26-8-10-28-29(11-9-27(26)33)46(44-41-28)21-17-37(6,7)52-23-18-35(2,3)42-43-38/h12-13,25-27,33H,8-11,14-24H2,1-7H3,(H,39,50)(H,40,47)
InChIKeyPBFBCRIRLFTXHH-UHFFFAOYSA-N
XLogP4.80
TPSA202.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.94
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate with MolForge

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Related Compounds

[12-[2-(2-azidoethoxy)ethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethyl]carbamate
CID 122675542
[(4E)-cyclooct-4-en-1-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutoxy]-3-methylbutyl]carbamate
CID 178037162
[1-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-6-yl] N-ethylcarbamate
CID 170982029
3-(2,5-dioxopyrrol-1-yl)-N-[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]propanamide
CID 123808310
[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-3-oxopropoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate
CID 166482009
3-(2,5-dioxopyrrol-1-yl)-N-[4-methyl-4-[3-methyl-3-(3-oxopropoxy)butoxy]pentyl]propanamide
CID 170232014
(2,5-dioxopyrrolidin-1-yl) 5-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-3-ethyl-3-methylpentanoate
CID 143485621
[2-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-4-oxobutoxy]-3-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamoyloxy]propyl] N-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]carbamate
CID 166482014
cyclopent-4-ene-1,3-dione;3-(2,5-dioxopyrrol-1-yl)-N-(2-methylbutyl)propanamide
CID 158686357
N-(3,3-dimethylbutyl)-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 118446686
ethane;[12-(5-oxohexyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 145086587
N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 142314224

Frequently Asked Questions

What is the IUPAC name of [12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate?
The IUPAC name of [12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate (CID 146327932) is [12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate.
What is the SMILES notation for [12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate?
The canonical SMILES for [12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate is CC(CCOC(C)(C)CCNC(=O)OC1C2CCc3nnn(CCC(C)(C)OCCC(C)(C)N=[N+]=[N-])c3CCC21)CNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate?
The InChIKey is PBFBCRIRLFTXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59N9O7/c1-25(24-40-30(47)14-20-45-31(48)12-13-32(45)49)15-22-51-36(4,5)16-19-39-34(50)53-33-26-8-10-28-29(11-9-27(26)33)46(44-41-28)21-17-37(6,7)52-23-18-35(2,3)42-43-38/h12-13,25-27,33H,8-11,14-24H2,1-7H3,(H,39,50)(H,40,47).
What are the key properties of [12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate?
[12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate has a molecular weight of 741.94 g/mol, XLogP of 4.80, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[3-(3-azido-3-methylbutoxy)-3-methylbutyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl] N-[3-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutoxy]-3-methylbutyl]carbamate is sourced from PubChem (CID 146327932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).