2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate

C32H38N4O5S2 — CID 88987506

IUPAC2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate
SMILESC[C@@H]([C@@H](O)C1C=CC=CC1)N(C)C(=O)OCCSSCCOC(=O)NC1=NCC2c3ccccc3Cc3ccccc3N12
InChIInChI=1S/C32H38N4O5S2/c1-22(29(37)23-10-4-3-5-11-23)35(2)32(39)41-17-19-43-42-18-16-40-31(38)34-30-33-21-28-26-14-8-6-12-24(26)20-25-13-7-9-15-27(25)36(28)30/h3-10,12-15,22-23,28-29,37H,11,16-21H2,1-2H3,(H,33,34,38)/t22-,23?,28?,29+/m0/s1
InChIKeyHTGBRNCAGPCAMV-AXWVBKSASA-N
MW622.81 g/mol
LogP5.57
Rot. Bonds10

About 2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate

2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate (PubChem CID 88987506) has the molecular formula C32H38N4O5S2 and a molecular weight of 622.81 g/mol. Its IUPAC name is 2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate
PubChem CID88987506
Molecular FormulaC32H38N4O5S2
Molecular Weight622.81 g/mol
Exact Mass622.23
IUPAC Name2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate
SMILESC[C@@H]([C@@H](O)C1C=CC=CC1)N(C)C(=O)OCCSSCCOC(=O)NC1=NCC2c3ccccc3Cc3ccccc3N12
InChIInChI=1S/C32H38N4O5S2/c1-22(29(37)23-10-4-3-5-11-23)35(2)32(39)41-17-19-43-42-18-16-40-31(38)34-30-33-21-28-26-14-8-6-12-24(26)20-25-13-7-9-15-27(25)36(28)30/h3-10,12-15,22-23,28-29,37H,11,16-21H2,1-2H3,(H,33,34,38)/t22-,23?,28?,29+/m0/s1
InChIKeyHTGBRNCAGPCAMV-AXWVBKSASA-N
XLogP5.57
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine
CID 3241
(6R)-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine;hydrochloride
CID 15629773
2-acetyloxybenzoic acid;bis(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine);[2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)acetyl]phenyl] acetate;2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-yl)-1-(2-hydroxyphenyl)ethanone;2-hydroxybenzoic acid;methane
CID 157133884
2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl acetate
CID 67850620
ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
CID 135022616
2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate
CID 89001216
tert-butyl N-[(1R,2R)-1-cyclohexa-2,4-dien-1-yl-1,3-dihydroxypropan-2-yl]carbamate
CID 59725119
N-[(1S,2R)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]formamide
CID 155055512
5-methyl-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),4,7,9,11,14,16-heptaen-3-one
CID 102413829
methyl N-(1-methyl-5-phenyl-4,5-dihydroimidazol-2-yl)carbamate
CID 23274511
2-(3H-indol-2-ylsulfanyl)ethyl N,N-dimethylcarbamate
CID 86799226
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
CID 102126436

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate?
The IUPAC name of 2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate (CID 88987506) is 2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for 2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate?
The canonical SMILES for 2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate is C[C@@H]([C@@H](O)C1C=CC=CC1)N(C)C(=O)OCCSSCCOC(=O)NC1=NCC2c3ccccc3Cc3ccccc3N12.
What is the InChIKey of 2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate?
The InChIKey is HTGBRNCAGPCAMV-AXWVBKSASA-N. The full InChI is InChI=1S/C32H38N4O5S2/c1-22(29(37)23-10-4-3-5-11-23)35(2)32(39)41-17-19-43-42-18-16-40-31(38)34-30-33-21-28-26-14-8-6-12-24(26)20-25-13-7-9-15-27(25)36(28)30/h3-10,12-15,22-23,28-29,37H,11,16-21H2,1-2H3,(H,33,34,38)/t22-,23?,28?,29+/m0/s1.
What are the key properties of 2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate?
2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate has a molecular weight of 622.81 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-ylcarbamoyloxy)ethyldisulfanyl]ethyl N-[(1S,2S)-1-cyclohexa-2,4-dien-1-yl-1-hydroxypropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 88987506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).