2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C31H37N7O3 — CID 70647577

IUPAC2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILES[H]/N=C(\N)C1(C[C@@H](C)NCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)c2ccc(C(=O)NC)cc2CCc2cc(C(=O)NC)ccc21
InChIInChI=1S/C31H37N7O3/c1-17(37-16-27(39)38-23(15-32)12-22-13-26(22)38)14-31(30(33)34)24-8-6-20(28(40)35-2)10-18(24)4-5-19-11-21(29(41)36-3)7-9-25(19)31/h6-11,17,22-23,26,37H,4-5,12-14,16H2,1-3H3,(H3,33,34)(H,35,40)(H,36,41)/t17-,22-,23?,26+/m1/s1
InChIKeyQOESXUJJGGPCMR-WEIMULEQSA-N
MW555.68 g/mol
LogP1.61
Rot. Bonds8

About 2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70647577) has the molecular formula C31H37N7O3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70647577
Molecular FormulaC31H37N7O3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Name2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILES[H]/N=C(\N)C1(C[C@@H](C)NCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)c2ccc(C(=O)NC)cc2CCc2cc(C(=O)NC)ccc21
InChIInChI=1S/C31H37N7O3/c1-17(37-16-27(39)38-23(15-32)12-22-13-26(22)38)14-31(30(33)34)24-8-6-20(28(40)35-2)10-18(24)4-5-19-11-21(29(41)36-3)7-9-25(19)31/h6-11,17,22-23,26,37H,4-5,12-14,16H2,1-3H3,(H3,33,34)(H,35,40)(H,36,41)/t17-,22-,23?,26+/m1/s1
InChIKeyQOESXUJJGGPCMR-WEIMULEQSA-N
XLogP1.61
TPSA164.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The IUPAC name of 2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70647577) is 2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[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-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The canonical SMILES for 2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is [H]/N=C(\N)C1(C[C@@H](C)NCC(=O)N2C(C#N)C[C@@H]3C[C@@H]32)c2ccc(C(=O)NC)cc2CCc2cc(C(=O)NC)ccc21.
What is the InChIKey of 2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is QOESXUJJGGPCMR-WEIMULEQSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-17(37-16-27(39)38-23(15-32)12-22-13-26(22)38)14-31(30(33)34)24-8-6-20(28(40)35-2)10-18(24)4-5-19-11-21(29(41)36-3)7-9-25(19)31/h6-11,17,22-23,26,37H,4-5,12-14,16H2,1-3H3,(H3,33,34)(H,35,40)(H,36,41)/t17-,22-,23?,26+/m1/s1.
What are the key properties of 2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 555.68 g/mol, XLogP of 1.61, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-2-[(2R)-2-[[2-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70647577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).