2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C28H33N7O3 — CID 70647067

IUPAC2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[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)N2CCCC2C#N)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21
InChIInChI=1S/C28H33N7O3/c1-16(34-15-24(36)35-10-2-3-21(35)14-29)13-28(27(32)33)22-8-6-19(25(30)37)11-17(22)4-5-18-12-20(26(31)38)7-9-23(18)28/h6-9,11-12,16,21,34H,2-5,10,13,15H2,1H3,(H2,30,37)(H2,31,38)(H3,32,33)/t16-,21?/m0/s1
InChIKeyKQLNPFLDCWCOMY-BJQOMGFOSA-N
MW515.62 g/mol
LogP1.09
Rot. Bonds8

About 2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70647067) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70647067
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[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)N2CCCC2C#N)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21
InChIInChI=1S/C28H33N7O3/c1-16(34-15-24(36)35-10-2-3-21(35)14-29)13-28(27(32)33)22-8-6-19(25(30)37)11-17(22)4-5-18-12-20(26(31)38)7-9-23(18)28/h6-9,11-12,16,21,34H,2-5,10,13,15H2,1H3,(H2,30,37)(H2,31,38)(H3,32,33)/t16-,21?/m0/s1
InChIKeyKQLNPFLDCWCOMY-BJQOMGFOSA-N
XLogP1.09
TPSA192.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 51.09
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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70647067) is 2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]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-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[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)N2CCCC2C#N)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21.
What is the InChIKey of 2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is KQLNPFLDCWCOMY-BJQOMGFOSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-16(34-15-24(36)35-10-2-3-21(35)14-29)13-28(27(32)33)22-8-6-19(25(30)37)11-17(22)4-5-18-12-20(26(31)38)7-9-23(18)28/h6-9,11-12,16,21,34H,2-5,10,13,15H2,1H3,(H2,30,37)(H2,31,38)(H3,32,33)/t16-,21?/m0/s1.
What are the key properties of 2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 515.62 g/mol, XLogP of 1.09, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70647067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).