5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine

C41H61N9O2 — CID 143416233

IUPAC5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine
SMILESC=C(C)C(=C)N.CCCCC(CC)CC(CC1(c2nn[nH]n2)C(CC)=C(CC)CCc2cc(C(N)=O)ccc21)NCC(=O)N1C(C#N)CC2C1[C@H]2C
InChIInChI=1S/C36H52N8O2.C5H9N/c1-6-10-11-23(7-2)16-27(39-21-32(45)44-28(20-37)18-29-22(5)33(29)44)19-36(35-40-42-43-41-35)30(9-4)24(8-3)12-13-25-17-26(34(38)46)14-15-31(25)36;1-4(2)5(3)6/h14-15,17,22-23,27-29,33,39H,6-13,16,18-19,21H2,1-5H3,(H2,38,46)(H,40,41,42,43);1,3,6H2,2H3/t22-,23?,27?,28?,29?,33?,36?;/m0./s1
InChIKeyLLCGHLGROCUORK-BEHIWRQISA-N
MW712.00 g/mol
LogP6.40
Rot. Bonds16

About 5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine

5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine (PubChem CID 143416233) has the molecular formula C41H61N9O2 and a molecular weight of 712.00 g/mol. Its IUPAC name is 5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine.

Molecular Properties

Compound Name5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine
PubChem CID143416233
Molecular FormulaC41H61N9O2
Molecular Weight712.00 g/mol
Exact Mass711.49
IUPAC Name5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine
SMILESC=C(C)C(=C)N.CCCCC(CC)CC(CC1(c2nn[nH]n2)C(CC)=C(CC)CCc2cc(C(N)=O)ccc21)NCC(=O)N1C(C#N)CC2C1[C@H]2C
InChIInChI=1S/C36H52N8O2.C5H9N/c1-6-10-11-23(7-2)16-27(39-21-32(45)44-28(20-37)18-29-22(5)33(29)44)19-36(35-40-42-43-41-35)30(9-4)24(8-3)12-13-25-17-26(34(38)46)14-15-31(25)36;1-4(2)5(3)6/h14-15,17,22-23,27-29,33,39H,6-13,16,18-19,21H2,1-5H3,(H2,38,46)(H,40,41,42,43);1,3,6H2,2H3/t22-,23?,27?,28?,29?,33?,36?;/m0./s1
InChIKeyLLCGHLGROCUORK-BEHIWRQISA-N
XLogP6.40
TPSA179.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.00
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine?
The IUPAC name of 5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine (CID 143416233) is 5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine.
What is the SMILES notation for 5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine?
The canonical SMILES for 5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine is C=C(C)C(=C)N.CCCCC(CC)CC(CC1(c2nn[nH]n2)C(CC)=C(CC)CCc2cc(C(N)=O)ccc21)NCC(=O)N1C(C#N)CC2C1[C@H]2C.
What is the InChIKey of 5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine?
The InChIKey is LLCGHLGROCUORK-BEHIWRQISA-N. The full InChI is InChI=1S/C36H52N8O2.C5H9N/c1-6-10-11-23(7-2)16-27(39-21-32(45)44-28(20-37)18-29-22(5)33(29)44)19-36(35-40-42-43-41-35)30(9-4)24(8-3)12-13-25-17-26(34(38)46)14-15-31(25)36;1-4(2)5(3)6/h14-15,17,22-23,27-29,33,39H,6-13,16,18-19,21H2,1-5H3,(H2,38,46)(H,40,41,42,43);1,3,6H2,2H3/t22-,23?,27?,28?,29?,33?,36?;/m0./s1.
What are the key properties of 5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine?
5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine has a molecular weight of 712.00 g/mol, XLogP of 6.40, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[(6S)-3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-ethyloctyl]-6,7-diethyl-5-(2H-tetrazol-5-yl)-8,9-dihydrobenzo[7]annulene-2-carboxamide;3-methylbuta-1,3-dien-2-amine is sourced from PubChem (CID 143416233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).