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

C23H42N4O4 — CID 122177725

IUPAC(2S)-6-amino-2-[[(2R)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid
SMILESCC(C)C[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)NC1CC2(C)CCC1C2(C)C
InChIInChI=1S/C23H42N4O4/c1-14(2)12-17(27-21(31)26-16(20(29)30)8-6-7-11-24)19(28)25-18-13-23(5)10-9-15(18)22(23,3)4/h14-18H,6-13,24H2,1-5H3,(H,25,28)(H,29,30)(H2,26,27,31)/t15?,16-,17+,18?,23?/m0/s1
InChIKeyDPOMCPGADCDXDE-PPFFOOAHSA-N
MW438.61 g/mol
LogP2.61
Rot. Bonds11

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

(2S)-6-amino-2-[[(2R)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 122177725) has the molecular formula C23H42N4O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid
PubChem CID122177725
Molecular FormulaC23H42N4O4
Molecular Weight438.61 g/mol
Exact Mass438.32
IUPAC Name(2S)-6-amino-2-[[(2R)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid
SMILESCC(C)C[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)NC1CC2(C)CCC1C2(C)C
InChIInChI=1S/C23H42N4O4/c1-14(2)12-17(27-21(31)26-16(20(29)30)8-6-7-11-24)19(28)25-18-13-23(5)10-9-15(18)22(23,3)4/h14-18H,6-13,24H2,1-5H3,(H,25,28)(H,29,30)(H2,26,27,31)/t15?,16-,17+,18?,23?/m0/s1
InChIKeyDPOMCPGADCDXDE-PPFFOOAHSA-N
XLogP2.61
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 52.61
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)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-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)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid (CID 122177725) is (2S)-6-amino-2-[[(2R)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid is CC(C)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)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is DPOMCPGADCDXDE-PPFFOOAHSA-N. The full InChI is InChI=1S/C23H42N4O4/c1-14(2)12-17(27-21(31)26-16(20(29)30)8-6-7-11-24)19(28)25-18-13-23(5)10-9-15(18)22(23,3)4/h14-18H,6-13,24H2,1-5H3,(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)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 438.61 g/mol, XLogP of 2.61, 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)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 122177725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).