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

C26H48N4O5S — CID 59187291

IUPAC(2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CCC1CCCCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2
InChIInChI=1S/C26H48N4O5S/c1-25(2)19-14-15-26(25,3)22(17-19)28-23(31)20(13-12-18-9-5-4-6-10-18)29-36(34,35)30-21(24(32)33)11-7-8-16-27/h18-22,29-30H,4-17,27H2,1-3H3,(H,28,31)(H,32,33)/t19-,20+,21+,22+,26+/m1/s1
InChIKeyXLOARNQKSYTPBM-RZFRIWOHSA-N
MW528.76 g/mol
LogP3.05
Rot. Bonds14

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

(2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid (PubChem CID 59187291) has the molecular formula C26H48N4O5S and a molecular weight of 528.76 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid
PubChem CID59187291
Molecular FormulaC26H48N4O5S
Molecular Weight528.76 g/mol
Exact Mass528.33
IUPAC Name(2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CCC1CCCCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2
InChIInChI=1S/C26H48N4O5S/c1-25(2)19-14-15-26(25,3)22(17-19)28-23(31)20(13-12-18-9-5-4-6-10-18)29-36(34,35)30-21(24(32)33)11-7-8-16-27/h18-22,29-30H,4-17,27H2,1-3H3,(H,28,31)(H,32,33)/t19-,20+,21+,22+,26+/m1/s1
InChIKeyXLOARNQKSYTPBM-RZFRIWOHSA-N
XLogP3.05
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.76
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid (CID 59187291) is (2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CCC1CCCCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid?
The InChIKey is XLOARNQKSYTPBM-RZFRIWOHSA-N. The full InChI is InChI=1S/C26H48N4O5S/c1-25(2)19-14-15-26(25,3)22(17-19)28-23(31)20(13-12-18-9-5-4-6-10-18)29-36(34,35)30-21(24(32)33)11-7-8-16-27/h18-22,29-30H,4-17,27H2,1-3H3,(H,28,31)(H,32,33)/t19-,20+,21+,22+,26+/m1/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid has a molecular weight of 528.76 g/mol, XLogP of 3.05, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-4-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-2-yl]sulfamoylamino]hexanoic acid is sourced from PubChem (CID 59187291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).