2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate

C42H68N2O9 — CID 170000131

IUPAC2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate
SMILESC=CCC[C@@H]1[C@H](CCCC)[C@@H]1COC(=O)NCCCCCCC(=O)OCCOCCOC(=O)CCCCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C42H68N2O9/c1-3-5-19-33-34(20-6-4-2)37(33)31-52-41(47)43-25-17-11-9-15-23-39(45)50-29-27-49-28-30-51-40(46)24-16-10-12-18-26-44-42(48)53-32-38-35-21-13-7-8-14-22-36(35)38/h3,33-38H,1,4-6,9-32H2,2H3,(H,43,47)(H,44,48)/t33-,34+,35-,36+,37-,38?/m1/s1
InChIKeyRIISZMWGDDDZHE-LKEBFVIHSA-N
MW745.01 g/mol
LogP7.90
Rot. Bonds30

About 2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate

2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate (PubChem CID 170000131) has the molecular formula C42H68N2O9 and a molecular weight of 745.01 g/mol. Its IUPAC name is 2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate.

Molecular Properties

Compound Name2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate
PubChem CID170000131
Molecular FormulaC42H68N2O9
Molecular Weight745.01 g/mol
Exact Mass744.49
IUPAC Name2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate
SMILESC=CCC[C@@H]1[C@H](CCCC)[C@@H]1COC(=O)NCCCCCCC(=O)OCCOCCOC(=O)CCCCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C42H68N2O9/c1-3-5-19-33-34(20-6-4-2)37(33)31-52-41(47)43-25-17-11-9-15-23-39(45)50-29-27-49-28-30-51-40(46)24-16-10-12-18-26-44-42(48)53-32-38-35-21-13-7-8-14-22-36(35)38/h3,33-38H,1,4-6,9-32H2,2H3,(H,43,47)(H,44,48)/t33-,34+,35-,36+,37-,38?/m1/s1
InChIKeyRIISZMWGDDDZHE-LKEBFVIHSA-N
XLogP7.90
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.01
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate with MolForge

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Related Compounds

9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[2-[2-[2-[2-[2-[3-(butylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170071872
2-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethyl 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155646072
hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91743644
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 172948321
nonyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91739004
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412395
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412402
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(methylamino)-3-oxopropoxy]ethyl]carbamate
CID 170175803
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate
CID 168801078
(2-ethoxy-2-methylpropyl) 3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]propanoate
CID 155069984
9-bicyclo[6.1.0]non-4-ynylmethyl N-[2-[3-(2-hydroxyethyldisulfanyl)propoxy]ethyl]carbamate
CID 167151238

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate?
The IUPAC name of 2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate (CID 170000131) is 2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate.
What is the SMILES notation for 2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate?
The canonical SMILES for 2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate is C=CCC[C@@H]1[C@H](CCCC)[C@@H]1COC(=O)NCCCCCCC(=O)OCCOCCOC(=O)CCCCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of 2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate?
The InChIKey is RIISZMWGDDDZHE-LKEBFVIHSA-N. The full InChI is InChI=1S/C42H68N2O9/c1-3-5-19-33-34(20-6-4-2)37(33)31-52-41(47)43-25-17-11-9-15-23-39(45)50-29-27-49-28-30-51-40(46)24-16-10-12-18-26-44-42(48)53-32-38-35-21-13-7-8-14-22-36(35)38/h3,33-38H,1,4-6,9-32H2,2H3,(H,43,47)(H,44,48)/t33-,34+,35-,36+,37-,38?/m1/s1.
What are the key properties of 2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate?
2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate has a molecular weight of 745.01 g/mol, XLogP of 7.90, 30 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-[[(1S,2R,3S)-2-but-3-enyl-3-butylcyclopropyl]methoxycarbonylamino]heptanoyloxy]ethoxy]ethyl 7-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]heptanoate is sourced from PubChem (CID 170000131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).