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

C24H42N4O4 — CID 122177732

IUPAC(2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
SMILESCC12CCC(C(NC(=O)[C@@H](CC3CCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
InChIInChI=1S/C24H42N4O4/c1-23(2)16-10-11-24(23,3)14-19(16)26-20(29)18(13-15-7-6-8-15)28-22(32)27-17(21(30)31)9-4-5-12-25/h15-19H,4-14,25H2,1-3H3,(H,26,29)(H,30,31)(H2,27,28,32)/t16?,17-,18+,19?,24?/m0/s1
InChIKeyIUEFDVNIRHIKQG-CVYVEZKBSA-N
MW450.62 g/mol
LogP2.76
Rot. Bonds11

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

(2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 122177732) has the molecular formula C24H42N4O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
PubChem CID122177732
Molecular FormulaC24H42N4O4
Molecular Weight450.62 g/mol
Exact Mass450.32
IUPAC Name(2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
SMILESCC12CCC(C(NC(=O)[C@@H](CC3CCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
InChIInChI=1S/C24H42N4O4/c1-23(2)16-10-11-24(23,3)14-19(16)26-20(29)18(13-15-7-6-8-15)28-22(32)27-17(21(30)31)9-4-5-12-25/h15-19H,4-14,25H2,1-3H3,(H,26,29)(H,30,31)(H2,27,28,32)/t16?,17-,18+,19?,24?/m0/s1
InChIKeyIUEFDVNIRHIKQG-CVYVEZKBSA-N
XLogP2.76
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid (CID 122177732) is (2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid is CC12CCC(C(NC(=O)[C@@H](CC3CCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is IUEFDVNIRHIKQG-CVYVEZKBSA-N. The full InChI is InChI=1S/C24H42N4O4/c1-23(2)16-10-11-24(23,3)14-19(16)26-20(29)18(13-15-7-6-8-15)28-22(32)27-17(21(30)31)9-4-5-12-25/h15-19H,4-14,25H2,1-3H3,(H,26,29)(H,30,31)(H2,27,28,32)/t16?,17-,18+,19?,24?/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 450.62 g/mol, XLogP of 2.76, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 122177732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).