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

C25H44N4O4 — CID 122177727

IUPAC(2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid
SMILESCC12CCC(C(NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C3CCCCC3)C1)C2(C)C
InChIInChI=1S/C25H44N4O4/c1-24(2)17-12-13-25(24,3)15-19(17)27-21(30)20(16-9-5-4-6-10-16)29-23(33)28-18(22(31)32)11-7-8-14-26/h16-20H,4-15,26H2,1-3H3,(H,27,30)(H,31,32)(H2,28,29,33)/t17?,18-,19?,20+,25?/m0/s1
InChIKeyJGZDQIFIFHMKDO-QMXHKPFUSA-N
MW464.65 g/mol
LogP3.15
Rot. Bonds10

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

(2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid (PubChem CID 122177727) has the molecular formula C25H44N4O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid
PubChem CID122177727
Molecular FormulaC25H44N4O4
Molecular Weight464.65 g/mol
Exact Mass464.34
IUPAC Name(2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid
SMILESCC12CCC(C(NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C3CCCCC3)C1)C2(C)C
InChIInChI=1S/C25H44N4O4/c1-24(2)17-12-13-25(24,3)15-19(17)27-21(30)20(16-9-5-4-6-10-16)29-23(33)28-18(22(31)32)11-7-8-14-26/h16-20H,4-15,26H2,1-3H3,(H,27,30)(H,31,32)(H2,28,29,33)/t17?,18-,19?,20+,25?/m0/s1
InChIKeyJGZDQIFIFHMKDO-QMXHKPFUSA-N
XLogP3.15
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 53.15
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-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid (CID 122177727) is (2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid is CC12CCC(C(NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C3CCCCC3)C1)C2(C)C.
What is the InChIKey of (2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid?
The InChIKey is JGZDQIFIFHMKDO-QMXHKPFUSA-N. The full InChI is InChI=1S/C25H44N4O4/c1-24(2)17-12-13-25(24,3)15-19(17)27-21(30)20(16-9-5-4-6-10-16)29-23(33)28-18(22(31)32)11-7-8-14-26/h16-20H,4-15,26H2,1-3H3,(H,27,30)(H,31,32)(H2,28,29,33)/t17?,18-,19?,20+,25?/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid has a molecular weight of 464.65 g/mol, XLogP of 3.15, 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-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 122177727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).