2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C29H33N7O3 — CID 70646788

IUPAC2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESC/N=C(\N)C1(CCNCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21
InChIInChI=1S/C29H33N7O3/c1-34-28(33)29(8-9-35-15-25(37)36-21(14-30)12-20-13-24(20)36)22-6-4-18(26(31)38)10-16(22)2-3-17-11-19(27(32)39)5-7-23(17)29/h4-7,10-11,20-21,24,35H,2-3,8-9,12-13,15H2,1H3,(H2,31,38)(H2,32,39)(H2,33,34)/t20-,21?,24+/m1/s1
InChIKeyQCSQHKBNFRTFEH-QQVDTZSYSA-N
MW527.63 g/mol
LogP0.75
Rot. Bonds8

About 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70646788) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70646788
Molecular FormulaC29H33N7O3
Molecular Weight527.63 g/mol
Exact Mass527.26
IUPAC Name2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESC/N=C(\N)C1(CCNCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21
InChIInChI=1S/C29H33N7O3/c1-34-28(33)29(8-9-35-15-25(37)36-21(14-30)12-20-13-24(20)36)22-6-4-18(26(31)38)10-16(22)2-3-17-11-19(27(32)39)5-7-23(17)29/h4-7,10-11,20-21,24,35H,2-3,8-9,12-13,15H2,1H3,(H2,31,38)(H2,32,39)(H2,33,34)/t20-,21?,24+/m1/s1
InChIKeyQCSQHKBNFRTFEH-QQVDTZSYSA-N
XLogP0.75
TPSA180.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The IUPAC name of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70646788) is 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.
What is the SMILES notation for 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The canonical SMILES for 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is C/N=C(\N)C1(CCNCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21.
What is the InChIKey of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is QCSQHKBNFRTFEH-QQVDTZSYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-34-28(33)29(8-9-35-15-25(37)36-21(14-30)12-20-13-24(20)36)22-6-4-18(26(31)38)10-16(22)2-3-17-11-19(27(32)39)5-7-23(17)29/h4-7,10-11,20-21,24,35H,2-3,8-9,12-13,15H2,1H3,(H2,31,38)(H2,32,39)(H2,33,34)/t20-,21?,24+/m1/s1.
What are the key properties of 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 527.63 g/mol, XLogP of 0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70646788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).