[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate

C30H42N10O6 — CID 54013125

IUPAC[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate
SMILESNC(N)=Nc1ccc(CNC(=O)COC(=O)NC2CCCC(NC(=O)OCC(=O)NCc3ccc(N=C(N)N)cc3)CCC2)cc1
InChIInChI=1S/C30H42N10O6/c31-27(32)37-23-11-7-19(8-12-23)15-35-25(41)17-45-29(43)39-21-3-1-4-22(6-2-5-21)40-30(44)46-18-26(42)36-16-20-9-13-24(14-10-20)38-28(33)34/h7-14,21-22H,1-6,15-18H2,(H,35,41)(H,36,42)(H,39,43)(H,40,44)(H4,31,32,37)(H4,33,34,38)
InChIKeyKTTPPRPXALATNO-UHFFFAOYSA-N
MW638.73 g/mol
LogP0.97
Rot. Bonds12

About [2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate

[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate (PubChem CID 54013125) has the molecular formula C30H42N10O6 and a molecular weight of 638.73 g/mol. Its IUPAC name is [2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate.

Molecular Properties

Compound Name[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate
PubChem CID54013125
Molecular FormulaC30H42N10O6
Molecular Weight638.73 g/mol
Exact Mass638.33
IUPAC Name[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate
SMILESNC(N)=Nc1ccc(CNC(=O)COC(=O)NC2CCCC(NC(=O)OCC(=O)NCc3ccc(N=C(N)N)cc3)CCC2)cc1
InChIInChI=1S/C30H42N10O6/c31-27(32)37-23-11-7-19(8-12-23)15-35-25(41)17-45-29(43)39-21-3-1-4-22(6-2-5-21)40-30(44)46-18-26(42)36-16-20-9-13-24(14-10-20)38-28(33)34/h7-14,21-22H,1-6,15-18H2,(H,35,41)(H,36,42)(H,39,43)(H,40,44)(H4,31,32,37)(H4,33,34,38)
InChIKeyKTTPPRPXALATNO-UHFFFAOYSA-N
XLogP0.97
TPSA263.66 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 50.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide
CID 59081490
cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 140996531
3-[[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 90291151
[4-[1-[2-(cycloheptylamino)-2-oxoethoxy]-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555156
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
4-[(carbamoylamino)methyl]-N-cyclooctylbenzamide
CID 29206004
1-[[4-(2-aminoethyl)phenyl]methyl]-3-cyclohexylurea
CID 62500632
N'-cycloheptyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945749
1-[[4-(aminomethyl)phenyl]methyl]-3-cyclohexylurea
CID 54936547
N-benzyl-N'-cyclohexylpropanediamide
CID 108942512
N-cyclobutyl-2-(4-sulfanylphenyl)acetamide
CID 107028316
2-(4-aminophenyl)-N-cyclobutylacetamide
CID 62416481

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate?
The IUPAC name of [2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate (CID 54013125) is [2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate.
What is the SMILES notation for [2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate?
The canonical SMILES for [2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate is NC(N)=Nc1ccc(CNC(=O)COC(=O)NC2CCCC(NC(=O)OCC(=O)NCc3ccc(N=C(N)N)cc3)CCC2)cc1.
What is the InChIKey of [2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate?
The InChIKey is KTTPPRPXALATNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N10O6/c31-27(32)37-23-11-7-19(8-12-23)15-35-25(41)17-45-29(43)39-21-3-1-4-22(6-2-5-21)40-30(44)46-18-26(42)36-16-20-9-13-24(14-10-20)38-28(33)34/h7-14,21-22H,1-6,15-18H2,(H,35,41)(H,36,42)(H,39,43)(H,40,44)(H4,31,32,37)(H4,33,34,38).
What are the key properties of [2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate?
[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate has a molecular weight of 638.73 g/mol, XLogP of 0.97, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl] N-[5-[[2-[[4-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethoxy]carbonylamino]cyclooctyl]carbamate is sourced from PubChem (CID 54013125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).