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

C23H40N4O4 — CID 122177731

IUPAC(2S)-6-amino-2-[[(2R)-3-cyclopropyl-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](CC3CC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
InChIInChI=1S/C23H40N4O4/c1-22(2)15-9-10-23(22,3)13-18(15)25-19(28)17(12-14-7-8-14)27-21(31)26-16(20(29)30)6-4-5-11-24/h14-18H,4-13,24H2,1-3H3,(H,25,28)(H,29,30)(H2,26,27,31)/t15?,16-,17+,18?,23?/m0/s1
InChIKeyPFLUEQHIMCTTNI-PPFFOOAHSA-N
MW436.60 g/mol
LogP2.37
Rot. Bonds11

About (2S)-6-amino-2-[[(2R)-3-cyclopropyl-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-cyclopropyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 122177731) has the molecular formula C23H40N4O4 and a molecular weight of 436.60 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclopropyl-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-cyclopropyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
PubChem CID122177731
Molecular FormulaC23H40N4O4
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name(2S)-6-amino-2-[[(2R)-3-cyclopropyl-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](CC3CC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
InChIInChI=1S/C23H40N4O4/c1-22(2)15-9-10-23(22,3)13-18(15)25-19(28)17(12-14-7-8-14)27-21(31)26-16(20(29)30)6-4-5-11-24/h14-18H,4-13,24H2,1-3H3,(H,25,28)(H,29,30)(H2,26,27,31)/t15?,16-,17+,18?,23?/m0/s1
InChIKeyPFLUEQHIMCTTNI-PPFFOOAHSA-N
XLogP2.37
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.37
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-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid (CID 122177731) is (2S)-6-amino-2-[[(2R)-3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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](CC3CC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclopropyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is PFLUEQHIMCTTNI-PPFFOOAHSA-N. The full InChI is InChI=1S/C23H40N4O4/c1-22(2)15-9-10-23(22,3)13-18(15)25-19(28)17(12-14-7-8-14)27-21(31)26-16(20(29)30)6-4-5-11-24/h14-18H,4-13,24H2,1-3H3,(H,25,28)(H,29,30)(H2,26,27,31)/t15?,16-,17+,18?,23?/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclopropyl-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-cyclopropyl-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 436.60 g/mol, XLogP of 2.37, 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-cyclopropyl-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 122177731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).