1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide

C26H41N5O2 — CID 85055941

IUPAC1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESNc1ccc(CNC(=O)C2CCCN2C(=O)C(N)C(C2CCCCC2)C2CCCCC2)cn1
InChIInChI=1S/C26H41N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h13-14,16,19-21,23-24H,1-12,15,17,28H2,(H2,27,29)(H,30,32)
InChIKeyDUTMSPYSKLRLIM-UHFFFAOYSA-N
MW455.65 g/mol
LogP3.38
Rot. Bonds7

About 1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide

1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 85055941) has the molecular formula C26H41N5O2 and a molecular weight of 455.65 g/mol. Its IUPAC name is 1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
PubChem CID85055941
Molecular FormulaC26H41N5O2
Molecular Weight455.65 g/mol
Exact Mass455.33
IUPAC Name1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
SMILESNc1ccc(CNC(=O)C2CCCN2C(=O)C(N)C(C2CCCCC2)C2CCCCC2)cn1
InChIInChI=1S/C26H41N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h13-14,16,19-21,23-24H,1-12,15,17,28H2,(H2,27,29)(H,30,32)
InChIKeyDUTMSPYSKLRLIM-UHFFFAOYSA-N
XLogP3.38
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 85055941) is 1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is Nc1ccc(CNC(=O)C2CCCN2C(=O)C(N)C(C2CCCCC2)C2CCCCC2)cn1.
What is the InChIKey of 1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is DUTMSPYSKLRLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O2/c27-22-14-13-18(16-29-22)17-30-25(32)21-12-7-15-31(21)26(33)24(28)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h13-14,16,19-21,23-24H,1-12,15,17,28H2,(H2,27,29)(H,30,32).
What are the key properties of 1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide?
1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 455.65 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-dicyclohexylpropanoyl)-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 85055941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).