(2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid

C28H43N5O4 — CID 122177739

IUPAC(2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid
SMILESCC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](Cc3ccc(N)nc3)C(=O)O)C1)C2(C)C
InChIInChI=1S/C28H43N5O4/c1-27(2)19-11-12-28(27,3)15-22(19)31-24(34)20(13-17-7-5-4-6-8-17)32-26(37)33-21(25(35)36)14-18-9-10-23(29)30-16-18/h9-10,16-17,19-22H,4-8,11-15H2,1-3H3,(H2,29,30)(H,31,34)(H,35,36)(H2,32,33,37)/t19?,20-,21+,22?,28?/m1/s1
InChIKeyIHZPIKIYQNIWSX-XVCFFUJGSA-N
MW513.68 g/mol
LogP3.63
Rot. Bonds9

About (2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid

(2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid (PubChem CID 122177739) has the molecular formula C28H43N5O4 and a molecular weight of 513.68 g/mol. Its IUPAC name is (2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid
PubChem CID122177739
Molecular FormulaC28H43N5O4
Molecular Weight513.68 g/mol
Exact Mass513.33
IUPAC Name(2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid
SMILESCC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](Cc3ccc(N)nc3)C(=O)O)C1)C2(C)C
InChIInChI=1S/C28H43N5O4/c1-27(2)19-11-12-28(27,3)15-22(19)31-24(34)20(13-17-7-5-4-6-8-17)32-26(37)33-21(25(35)36)14-18-9-10-23(29)30-16-18/h9-10,16-17,19-22H,4-8,11-15H2,1-3H3,(H2,29,30)(H,31,34)(H,35,36)(H2,32,33,37)/t19?,20-,21+,22?,28?/m1/s1
InChIKeyIHZPIKIYQNIWSX-XVCFFUJGSA-N
XLogP3.63
TPSA146.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid (CID 122177739) is (2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid is CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](Cc3ccc(N)nc3)C(=O)O)C1)C2(C)C.
What is the InChIKey of (2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is IHZPIKIYQNIWSX-XVCFFUJGSA-N. The full InChI is InChI=1S/C28H43N5O4/c1-27(2)19-11-12-28(27,3)15-22(19)31-24(34)20(13-17-7-5-4-6-8-17)32-26(37)33-21(25(35)36)14-18-9-10-23(29)30-16-18/h9-10,16-17,19-22H,4-8,11-15H2,1-3H3,(H2,29,30)(H,31,34)(H,35,36)(H2,32,33,37)/t19?,20-,21+,22?,28?/m1/s1.
What are the key properties of (2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid?
(2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 513.68 g/mol, XLogP of 3.63, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-amino-3-pyridinyl)-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 122177739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).