[2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate

C35H45N3O7 — CID 165040419

IUPAC[2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
SMILES[2H]NC(=O)OCC1c2cc(CCCC(=O)NCCOC(=C)CC)ccc2-c2ccc(CCCC(=O)NCCOC(=C)CC=O)cc21
InChIInChI=1S/C35H45N3O7/c1-4-24(2)43-19-16-37-33(40)9-5-7-26-11-13-28-29-14-12-27(22-31(29)32(30(28)21-26)23-45-35(36)42)8-6-10-34(41)38-17-20-44-25(3)15-18-39/h11-14,18,21-22,32H,2-10,15-17,19-20,23H2,1H3,(H2,36,42)(H,37,40)(H,38,41)/i/hD
InChIKeyPOCWLVZFBYKGQK-DYCDLGHISA-N
MW620.77 g/mol
LogP4.83
Rot. Bonds21

About [2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate

[2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate (PubChem CID 165040419) has the molecular formula C35H45N3O7 and a molecular weight of 620.77 g/mol. Its IUPAC name is [2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate.

Molecular Properties

Compound Name[2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
PubChem CID165040419
Molecular FormulaC35H45N3O7
Molecular Weight620.77 g/mol
Exact Mass620.33
IUPAC Name[2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
SMILES[2H]NC(=O)OCC1c2cc(CCCC(=O)NCCOC(=C)CC)ccc2-c2ccc(CCCC(=O)NCCOC(=C)CC=O)cc21
InChIInChI=1S/C35H45N3O7/c1-4-24(2)43-19-16-37-33(40)9-5-7-26-11-13-28-29-14-12-27(22-31(29)32(30(28)21-26)23-45-35(36)42)8-6-10-34(41)38-17-20-44-25(3)15-18-39/h11-14,18,21-22,32H,2-10,15-17,19-20,23H2,1H3,(H2,36,42)(H,37,40)(H,38,41)/i/hD
InChIKeyPOCWLVZFBYKGQK-DYCDLGHISA-N
XLogP4.83
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.77
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[4-oxo-4-(2-propoxyethylamino)butyl]-5-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
CID 122691692
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
CID 158611481
[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
CID 122691690
[2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 118088025
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-5-[4-(4-hydroxybutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate
CID 158539529
(2,5-dioxopyrrolidin-1-yl) [2-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl carbonate
CID 122675799
[2-[4-[2-(4-hydroxybutoxy)ethylamino]-4-oxobutyl]-7-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]carbazol-9-yl]methyl N-deuteriocarbamate
CID 161342043
[5-(4-methoxybutanoyl)-2-[4-(2-methoxyethylamino)-4-oxobutyl]-9H-fluoren-9-yl]methyl N-[iodo(phosphanyl)boranyl]carbamate
CID 159351651
(2,5-dioxopyrrolidin-1-yl) [2-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-5-[2-(3-methoxypropoxy)ethylcarbamoyl]-9H-fluoren-9-yl]methyl carbonate
CID 58776041
[2-[4-[(3-aminosulfanyl-3,3-difluoropropyl)amino]pent-4-enyl]-5-[2-(2-hydroxyethylamino)pentan-2-yl]-9H-fluoren-9-yl]methyl carbamate
CID 143960119
(2,5-dioxopyrrolidin-1-yl) [5-[2-(4-hydroxybutoxy)ethylcarbamoyl]-2-[4-[2-(3-methoxypropoxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl carbonate
CID 58856633
N-[2-(2-aminoethoxy)ethyl]-4-(4-methylphenyl)butanamide
CID 82354281

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate?
The IUPAC name of [2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate (CID 165040419) is [2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate.
What is the SMILES notation for [2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate?
The canonical SMILES for [2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate is [2H]NC(=O)OCC1c2cc(CCCC(=O)NCCOC(=C)CC)ccc2-c2ccc(CCCC(=O)NCCOC(=C)CC=O)cc21.
What is the InChIKey of [2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate?
The InChIKey is POCWLVZFBYKGQK-DYCDLGHISA-N. The full InChI is InChI=1S/C35H45N3O7/c1-4-24(2)43-19-16-37-33(40)9-5-7-26-11-13-28-29-14-12-27(22-31(29)32(30(28)21-26)23-45-35(36)42)8-6-10-34(41)38-17-20-44-25(3)15-18-39/h11-14,18,21-22,32H,2-10,15-17,19-20,23H2,1H3,(H2,36,42)(H,37,40)(H,38,41)/i/hD.
What are the key properties of [2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate?
[2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate has a molecular weight of 620.77 g/mol, XLogP of 4.83, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-but-1-en-2-yloxyethylamino)-4-oxobutyl]-7-[4-oxo-4-[2-(4-oxobut-1-en-2-yloxy)ethylamino]butyl]-9H-fluoren-9-yl]methyl N-deuteriocarbamate is sourced from PubChem (CID 165040419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).