2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C27H33N9O3 — CID 90222221

IUPAC2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC1(/C(N)=N/NN)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21
InChIInChI=1S/C27H33N9O3/c28-14-20-2-1-11-36(20)23(37)15-33-10-9-27(26(31)34-35-32)21-7-5-18(24(29)38)12-16(21)3-4-17-13-19(25(30)39)6-8-22(17)27/h5-8,12-13,20,33,35H,1-4,9-11,15,32H2,(H2,29,38)(H2,30,39)(H2,31,34)/t20-/m0/s1
InChIKeyFYIQUJZDENMJSP-FQEVSTJZSA-N
MW531.62 g/mol
LogP-0.50
Rot. Bonds9

About 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 90222221) has the molecular formula C27H33N9O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]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-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID90222221
Molecular FormulaC27H33N9O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Name2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC1(/C(N)=N/NN)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21
InChIInChI=1S/C27H33N9O3/c28-14-20-2-1-11-36(20)23(37)15-33-10-9-27(26(31)34-35-32)21-7-5-18(24(29)38)12-16(21)3-4-17-13-19(25(30)39)6-8-22(17)27/h5-8,12-13,20,33,35H,1-4,9-11,15,32H2,(H2,29,38)(H2,30,39)(H2,31,34)/t20-/m0/s1
InChIKeyFYIQUJZDENMJSP-FQEVSTJZSA-N
XLogP-0.50
TPSA218.74 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]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-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 90222221) is 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]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-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]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-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is N#C[C@@H]1CCCN1C(=O)CNCCC1(/C(N)=N/NN)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21.
What is the InChIKey of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is FYIQUJZDENMJSP-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N9O3/c28-14-20-2-1-11-36(20)23(37)15-33-10-9-27(26(31)34-35-32)21-7-5-18(24(29)38)12-16(21)3-4-17-13-19(25(30)39)6-8-22(17)27/h5-8,12-13,20,33,35H,1-4,9-11,15,32H2,(H2,29,38)(H2,30,39)(H2,31,34)/t20-/m0/s1.
What are the key properties of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 531.62 g/mol, XLogP of -0.50, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-[(Z)-N'-hydrazinylcarbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 90222221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).