[3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate

C39H52N4O8S — CID 147534315

IUPAC[3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate
SMILESCCCCC(=O)OCC(CSC[C@H](N)C(=O)NCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)OC(=O)CCCC
InChIInChI=1S/C39H52N4O8S/c1-3-5-15-37(46)50-26-32(51-38(47)16-6-4-2)27-52-28-33(40)39(48)42-22-24-49-23-21-41-35(44)19-20-36(45)43-25-31-13-8-7-11-29(31)17-18-30-12-9-10-14-34(30)43/h7-14,32-33H,3-6,15-16,19-28,40H2,1-2H3,(H,41,44)(H,42,48)/t32?,33-/m0/s1
InChIKeyFNRACNLCUXCGCS-OBOZPERJSA-N
MW736.93 g/mol
LogP3.86
Rot. Bonds23

About [3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate

[3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate (PubChem CID 147534315) has the molecular formula C39H52N4O8S and a molecular weight of 736.93 g/mol. Its IUPAC name is [3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate.

Molecular Properties

Compound Name[3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate
PubChem CID147534315
Molecular FormulaC39H52N4O8S
Molecular Weight736.93 g/mol
Exact Mass736.35
IUPAC Name[3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate
SMILESCCCCC(=O)OCC(CSC[C@H](N)C(=O)NCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)OC(=O)CCCC
InChIInChI=1S/C39H52N4O8S/c1-3-5-15-37(46)50-26-32(51-38(47)16-6-4-2)27-52-28-33(40)39(48)42-22-24-49-23-21-41-35(44)19-20-36(45)43-25-31-13-8-7-11-29(31)17-18-30-12-9-10-14-34(30)43/h7-14,32-33H,3-6,15-16,19-28,40H2,1-2H3,(H,41,44)(H,42,48)/t32?,33-/m0/s1
InChIKeyFNRACNLCUXCGCS-OBOZPERJSA-N
XLogP3.86
TPSA166.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.93
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate?
The IUPAC name of [3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate (CID 147534315) is [3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate.
What is the SMILES notation for [3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate?
The canonical SMILES for [3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate is CCCCC(=O)OCC(CSC[C@H](N)C(=O)NCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)OC(=O)CCCC.
What is the InChIKey of [3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate?
The InChIKey is FNRACNLCUXCGCS-OBOZPERJSA-N. The full InChI is InChI=1S/C39H52N4O8S/c1-3-5-15-37(46)50-26-32(51-38(47)16-6-4-2)27-52-28-33(40)39(48)42-22-24-49-23-21-41-35(44)19-20-36(45)43-25-31-13-8-7-11-29(31)17-18-30-12-9-10-14-34(30)43/h7-14,32-33H,3-6,15-16,19-28,40H2,1-2H3,(H,41,44)(H,42,48)/t32?,33-/m0/s1.
What are the key properties of [3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate?
[3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate has a molecular weight of 736.93 g/mol, XLogP of 3.86, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-2-amino-3-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylamino]-3-oxopropyl]sulfanyl-2-pentanoyloxypropyl] pentanoate is sourced from PubChem (CID 147534315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).