tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen

C88H174N5O13P — CID 158392392

About tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen

tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen (PubChem CID 158392392) has the molecular formula C88H174N5O13P and a molecular weight of 1541.36 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen
• PubChem CID: 158392392
• Molecular Formula: C88H174N5O13P
• Molecular Weight: 1541.36 g/mol
• Exact Mass: 1540.28
• IUPAC Name: tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen
• SMILES: C=CCOP(=O)(OCCNC(=O)OC(C)(C)C)OC[C@@H](COCC[C@H](CCCCCCC)NC(=O)CCCCCCCCCCC)NC(=O)C#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO)COCC[C@H](CCCCCCC)NC(=O)CCCCCCCCCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C49H72N3O9P.C39H54N2O4.24H2/c1-8-12-15-18-20-22-23-25-27-30-33-36-47(54)52-45(43-60-62(56,58-39-11-4)59-41-38-50-48(55)61-49(5,6)7)42-57-40-37-44(34-31-28-17-14-10-3)51-46(53)35-32-29-26-24-21-19-16-13-9-2;1-4-7-10-13-15-17-18-20-22-25-28-31-39(44)41-37(34-42)35-45-33-32-36(29-26-23-12-9-6-3)40-38(43)30-27-24-21-19-16-14-11-8-5-2;;;;;;;;;;;;;;;;;;;;;;;;/h11,44-45H,4,9-10,13-14,16-17,19,21,24,26,28-29,31-32,34-35,37-43H2,1-3,5-7H3,(H,50,55)(H,51,53)(H,52,54);36-37,42H,5-6,8-9,11-12,14,16,19,21,23-24,26-27,29-30,32-35H2,1-3H3,(H,40,43)(H,41,44);24*1H/t44-,45+,62?;36-,37-;;;;;;;;;;;;;;;;;;;;;;;;/m00......................../s1
• InChIKey: GXCVHJKLQSJIBT-PYIQZDRASA-N
• XLogP: 20.13
• TPSA: 238.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 57
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.36
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen?

The IUPAC name of tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen (CID 158392392) is tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen.

What is the SMILES notation for tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen?

The canonical SMILES for tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen is C=CCOP(=O)(OCCNC(=O)OC(C)(C)C)OC[C@@H](COCC[C@H](CCCCCCC)NC(=O)CCCCCCCCCCC)NC(=O)C#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CO)COCC[C@H](CCCCCCC)NC(=O)CCCCCCCCCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen?

The InChIKey is GXCVHJKLQSJIBT-PYIQZDRASA-N. The full InChI is InChI=1S/C49H72N3O9P.C39H54N2O4.24H2/c1-8-12-15-18-20-22-23-25-27-30-33-36-47(54)52-45(43-60-62(56,58-39-11-4)59-41-38-50-48(55)61-49(5,6)7)42-57-40-37-44(34-31-28-17-14-10-3)51-46(53)35-32-29-26-24-21-19-16-13-9-2;1-4-7-10-13-15-17-18-20-22-25-28-31-39(44)41-37(34-42)35-45-33-32-36(29-26-23-12-9-6-3)40-38(43)30-27-24-21-19-16-14-11-8-5-2;;;;;;;;;;;;;;;;;;;;;;;;/h11,44-45H,4,9-10,13-14,16-17,19,21,24,26,28-29,31-32,34-35,37-43H2,1-3,5-7H3,(H,50,55)(H,51,53)(H,52,54);36-37,42H,5-6,8-9,11-12,14,16,19,21,23-24,26-27,29-30,32-35H2,1-3H3,(H,40,43)(H,41,44);24*1H/t44-,45+,62?;36-,37-;;;;;;;;;;;;;;;;;;;;;;;;/m00......................../s1.

What are the key properties of tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen?

tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen has a molecular weight of 1541.36 g/mol, XLogP of 20.13, 57 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(2R)-3-[(3S)-3-(dodecanoylamino)decoxy]-2-(tetradeca-2,4,6,8,10,12-hexaynoylamino)propoxy]-prop-2-enoxyphosphoryl]oxyethyl]carbamate;N-[(2S)-1-[(3S)-3-(dodecanoylamino)decoxy]-3-hydroxypropan-2-yl]tetradeca-2,4,6,8,10,12-hexaynamide;molecular hydrogen is sourced from PubChem (CID 158392392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).