[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate

C45H82N10O9 — CID 166679593

IUPAC[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
SMILESCC1CN1CC(C)(C)OC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(C)(C)CN2CC2C)c(=O)n(CCCCCCN(N)C(=O)OC(C)(C)CN2CC2C)c1=O
InChIInChI=1S/C45H82N10O9/c1-34-28-49(34)31-43(4,5)62-37(56)47-22-16-10-12-18-24-52-39(58)53(25-19-13-11-17-23-48-38(57)63-44(6,7)32-50-29-35(50)2)41(60)54(40(52)59)26-20-14-15-21-27-55(46)42(61)64-45(8,9)33-51-30-36(51)3/h34-36H,10-33,46H2,1-9H3,(H,47,56)(H,48,57)
InChIKeyJJKXXGUDBODNLB-UHFFFAOYSA-N
MW907.21 g/mol
LogP4.07
Rot. Bonds30

About [2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate

[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate (PubChem CID 166679593) has the molecular formula C45H82N10O9 and a molecular weight of 907.21 g/mol. Its IUPAC name is [2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate.

Molecular Properties

Compound Name[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
PubChem CID166679593
Molecular FormulaC45H82N10O9
Molecular Weight907.21 g/mol
Exact Mass906.63
IUPAC Name[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
SMILESCC1CN1CC(C)(C)OC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(C)(C)CN2CC2C)c(=O)n(CCCCCCN(N)C(=O)OC(C)(C)CN2CC2C)c1=O
InChIInChI=1S/C45H82N10O9/c1-34-28-49(34)31-43(4,5)62-37(56)47-22-16-10-12-18-24-52-39(58)53(25-19-13-11-17-23-48-38(57)63-44(6,7)32-50-29-35(50)2)41(60)54(40(52)59)26-20-14-15-21-27-55(46)42(61)64-45(8,9)33-51-30-36(51)3/h34-36H,10-33,46H2,1-9H3,(H,47,56)(H,48,57)
InChIKeyJJKXXGUDBODNLB-UHFFFAOYSA-N
XLogP4.07
TPSA207.25 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.21
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate with MolForge

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Related Compounds

propan-2-yl N-[6-[3,5-bis[6-[1-(2-methylaziridin-1-yl)propan-2-yloxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
CID 166810444
[2-[6-[3-[6-[[1-(2,2-dimethyloctanoyloxy)-3-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-5-[6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-(2-methylaziridin-1-yl)propyl] 2,2-dimethyloctanoate
CID 166810432
tert-butyl N-[4-[amino(carbamothioyl)amino]butyl]carbamate
CID 129112999
6-[3,5-bis[6-(carboxyamino)hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
CID 66832214
tert-butyl N-[3-(4-amino-2-oxopyrrolidin-1-yl)propyl]carbamate
CID 168699074
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
(butan-2-ylideneamino) N-[6-[3,5-bis[6-[(butan-2-ylideneamino)oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate
CID 53421642
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
2-[6-[3-[6-(ethoxycarbonylamino)hexyl]-2,4,6-trioxo-5-[6-(2-prop-2-enoyloxyethoxycarbonylamino)hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
CID 20801395
2-[6-[3,5-bis(6-acetamidohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]ethyl prop-2-enoate
CID 20801392
tert-butyl N-[6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]hexyl]carbamate
CID 168503582
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate?
The IUPAC name of [2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate (CID 166679593) is [2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate.
What is the SMILES notation for [2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate?
The canonical SMILES for [2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate is CC1CN1CC(C)(C)OC(=O)NCCCCCCn1c(=O)n(CCCCCCNC(=O)OC(C)(C)CN2CC2C)c(=O)n(CCCCCCN(N)C(=O)OC(C)(C)CN2CC2C)c1=O.
What is the InChIKey of [2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate?
The InChIKey is JJKXXGUDBODNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N10O9/c1-34-28-49(34)31-43(4,5)62-37(56)47-22-16-10-12-18-24-52-39(58)53(25-19-13-11-17-23-48-38(57)63-44(6,7)32-50-29-35(50)2)41(60)54(40(52)59)26-20-14-15-21-27-55(46)42(61)64-45(8,9)33-51-30-36(51)3/h34-36H,10-33,46H2,1-9H3,(H,47,56)(H,48,57).
What are the key properties of [2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate?
[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate has a molecular weight of 907.21 g/mol, XLogP of 4.07, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl] N-amino-N-[6-[3,5-bis[6-[[2-methyl-1-(2-methylaziridin-1-yl)propan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate is sourced from PubChem (CID 166679593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).