3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane

C80H120N12O12S6 — CID 159914735

IUPAC3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane
SMILESC.C.C#CCCCC(=O)NCCN(CCSCCC(=O)O)C(=O)CC.CCC(=O)N(CCNC(=O)CCCc1cn(CCCOC(=O)[C@@H]2CCCN(CCC=C(c3sccc3C)c3sccc3C)C2)nn1)CCSCCC(=O)O.Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)OCCCN=[N+]=[N-])C1)c1sccc1C
InChIInChI=1S/C39H56N6O6S3.C23H30N4O2S2.C16H26N2O4S.2CH4/c1-4-35(47)44(21-26-52-23-15-36(48)49)20-16-40-34(46)12-5-10-32-28-45(42-41-32)19-8-22-51-39(50)31-9-6-17-43(27-31)18-7-11-33(37-29(2)13-24-53-37)38-30(3)14-25-54-38;1-17-8-14-30-21(17)20(22-18(2)9-15-31-22)7-4-12-27-11-3-6-19(16-27)23(28)29-13-5-10-25-26-24;1-3-5-6-7-14(19)17-9-10-18(15(20)4-2)11-13-23-12-8-16(21)22;;/h11,13-14,24-25,28,31H,4-10,12,15-23,26-27H2,1-3H3,(H,40,46)(H,48,49);7-9,14-15,19H,3-6,10-13,16H2,1-2H3;1H,4-13H2,2H3,(H,17,19)(H,21,22);2*1H4/t31-;19-;;;/m11.../s1
InChIKeyNXQBAFCFPRVEJF-KXPATLMNSA-N
MW1634.31 g/mol
LogP14.90
Rot. Bonds47

About 3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane

3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane (PubChem CID 159914735) has the molecular formula C80H120N12O12S6 and a molecular weight of 1634.31 g/mol. Its IUPAC name is 3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane.

Molecular Properties

Compound Name3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane
PubChem CID159914735
Molecular FormulaC80H120N12O12S6
Molecular Weight1634.31 g/mol
Exact Mass1632.75
IUPAC Name3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane
SMILESC.C.C#CCCCC(=O)NCCN(CCSCCC(=O)O)C(=O)CC.CCC(=O)N(CCNC(=O)CCCc1cn(CCCOC(=O)[C@@H]2CCCN(CCC=C(c3sccc3C)c3sccc3C)C2)nn1)CCSCCC(=O)O.Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)OCCCN=[N+]=[N-])C1)c1sccc1C
InChIInChI=1S/C39H56N6O6S3.C23H30N4O2S2.C16H26N2O4S.2CH4/c1-4-35(47)44(21-26-52-23-15-36(48)49)20-16-40-34(46)12-5-10-32-28-45(42-41-32)19-8-22-51-39(50)31-9-6-17-43(27-31)18-7-11-33(37-29(2)13-24-53-37)38-30(3)14-25-54-38;1-17-8-14-30-21(17)20(22-18(2)9-15-31-22)7-4-12-27-11-3-6-19(16-27)23(28)29-13-5-10-25-26-24;1-3-5-6-7-14(19)17-9-10-18(15(20)4-2)11-13-23-12-8-16(21)22;;/h11,13-14,24-25,28,31H,4-10,12,15-23,26-27H2,1-3H3,(H,40,46)(H,48,49);7-9,14-15,19H,3-6,10-13,16H2,1-2H3;1H,4-13H2,2H3,(H,17,19)(H,21,22);2*1H4/t31-;19-;;;/m11.../s1
InChIKeyNXQBAFCFPRVEJF-KXPATLMNSA-N
XLogP14.90
TPSA311.97 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds47
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001634.31
LogP ≤ 514.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane?
The IUPAC name of 3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane (CID 159914735) is 3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane.
What is the SMILES notation for 3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane?
The canonical SMILES for 3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane is C.C.C#CCCCC(=O)NCCN(CCSCCC(=O)O)C(=O)CC.CCC(=O)N(CCNC(=O)CCCc1cn(CCCOC(=O)[C@@H]2CCCN(CCC=C(c3sccc3C)c3sccc3C)C2)nn1)CCSCCC(=O)O.Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)OCCCN=[N+]=[N-])C1)c1sccc1C.
What is the InChIKey of 3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane?
The InChIKey is NXQBAFCFPRVEJF-KXPATLMNSA-N. The full InChI is InChI=1S/C39H56N6O6S3.C23H30N4O2S2.C16H26N2O4S.2CH4/c1-4-35(47)44(21-26-52-23-15-36(48)49)20-16-40-34(46)12-5-10-32-28-45(42-41-32)19-8-22-51-39(50)31-9-6-17-43(27-31)18-7-11-33(37-29(2)13-24-53-37)38-30(3)14-25-54-38;1-17-8-14-30-21(17)20(22-18(2)9-15-31-22)7-4-12-27-11-3-6-19(16-27)23(28)29-13-5-10-25-26-24;1-3-5-6-7-14(19)17-9-10-18(15(20)4-2)11-13-23-12-8-16(21)22;;/h11,13-14,24-25,28,31H,4-10,12,15-23,26-27H2,1-3H3,(H,40,46)(H,48,49);7-9,14-15,19H,3-6,10-13,16H2,1-2H3;1H,4-13H2,2H3,(H,17,19)(H,21,22);2*1H4/t31-;19-;;;/m11.../s1.
What are the key properties of 3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane?
3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane has a molecular weight of 1634.31 g/mol, XLogP of 14.90, 47 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidopropyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate;3-[2-[2-[4-[1-[3-[(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carbonyl]oxypropyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid;3-[2-[2-(hex-5-ynoylamino)ethyl-propanoylamino]ethylsulfanyl]propanoic acid;methane is sourced from PubChem (CID 159914735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).