(2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide

C28H42N6O2 — CID 122177743

IUPAC(2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
SMILESCC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@H](C#N)Cc3ccc(N)nc3)C1)C2(C)C
InChIInChI=1S/C28H42N6O2/c1-27(2)21-11-12-28(27,3)15-23(21)33-25(35)22(14-18-7-5-4-6-8-18)34-26(36)32-20(16-29)13-19-9-10-24(30)31-17-19/h9-10,17-18,20-23H,4-8,11-15H2,1-3H3,(H2,30,31)(H,33,35)(H2,32,34,36)/t20-,21?,22+,23?,28?/m0/s1
InChIKeyUWOKLNWAZGUKFI-WTYYAFBXSA-N
MW494.68 g/mol
LogP4.07
Rot. Bonds8

About (2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide

(2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide (PubChem CID 122177743) has the molecular formula C28H42N6O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is (2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
PubChem CID122177743
Molecular FormulaC28H42N6O2
Molecular Weight494.68 g/mol
Exact Mass494.34
IUPAC Name(2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
SMILESCC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@H](C#N)Cc3ccc(N)nc3)C1)C2(C)C
InChIInChI=1S/C28H42N6O2/c1-27(2)21-11-12-28(27,3)15-23(21)33-25(35)22(14-18-7-5-4-6-8-18)34-26(36)32-20(16-29)13-19-9-10-24(30)31-17-19/h9-10,17-18,20-23H,4-8,11-15H2,1-3H3,(H2,30,31)(H,33,35)(H2,32,34,36)/t20-,21?,22+,23?,28?/m0/s1
InChIKeyUWOKLNWAZGUKFI-WTYYAFBXSA-N
XLogP4.07
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide?
The IUPAC name of (2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide (CID 122177743) is (2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide.
What is the SMILES notation for (2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide?
The canonical SMILES for (2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide is CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@H](C#N)Cc3ccc(N)nc3)C1)C2(C)C.
What is the InChIKey of (2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide?
The InChIKey is UWOKLNWAZGUKFI-WTYYAFBXSA-N. The full InChI is InChI=1S/C28H42N6O2/c1-27(2)21-11-12-28(27,3)15-23(21)33-25(35)22(14-18-7-5-4-6-8-18)34-26(36)32-20(16-29)13-19-9-10-24(30)31-17-19/h9-10,17-18,20-23H,4-8,11-15H2,1-3H3,(H2,30,31)(H,33,35)(H2,32,34,36)/t20-,21?,22+,23?,28?/m0/s1.
What are the key properties of (2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide?
(2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide has a molecular weight of 494.68 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-2-(6-amino-3-pyridinyl)-1-cyanoethyl]carbamoylamino]-3-cyclohexyl-N-(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide is sourced from PubChem (CID 122177743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).