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

C22H40N4O4 — CID 122177726

IUPAC(2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid
SMILESCC(C)[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)NC1CC2(C)CCC1C2(C)C
InChIInChI=1S/C22H40N4O4/c1-13(2)17(26-20(30)25-15(19(28)29)8-6-7-11-23)18(27)24-16-12-22(5)10-9-14(16)21(22,3)4/h13-17H,6-12,23H2,1-5H3,(H,24,27)(H,28,29)(H2,25,26,30)/t14?,15-,16?,17+,22?/m0/s1
InChIKeyVRXVYEBSAQCPLH-CTUUPLLYSA-N
MW424.59 g/mol
LogP2.22
Rot. Bonds10

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

(2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 122177726) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid
PubChem CID122177726
Molecular FormulaC22H40N4O4
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name(2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid
SMILESCC(C)[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)NC1CC2(C)CCC1C2(C)C
InChIInChI=1S/C22H40N4O4/c1-13(2)17(26-20(30)25-15(19(28)29)8-6-7-11-23)18(27)24-16-12-22(5)10-9-14(16)21(22,3)4/h13-17H,6-12,23H2,1-5H3,(H,24,27)(H,28,29)(H2,25,26,30)/t14?,15-,16?,17+,22?/m0/s1
InChIKeyVRXVYEBSAQCPLH-CTUUPLLYSA-N
XLogP2.22
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.22
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-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-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-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid (CID 122177726) is (2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid is CC(C)[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)NC1CC2(C)CCC1C2(C)C.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is VRXVYEBSAQCPLH-CTUUPLLYSA-N. The full InChI is InChI=1S/C22H40N4O4/c1-13(2)17(26-20(30)25-15(19(28)29)8-6-7-11-23)18(27)24-16-12-22(5)10-9-14(16)21(22,3)4/h13-17H,6-12,23H2,1-5H3,(H,24,27)(H,28,29)(H2,25,26,30)/t14?,15-,16?,17+,22?/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 424.59 g/mol, XLogP of 2.22, 10 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-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 122177726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).