(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

C24H44N4O4 — CID 59187337

IUPAC(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESC[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)C1CCCCC1
InChIInChI=1S/C24H44N4O4/c1-17(19-12-6-3-7-13-19)26-22(29)21(16-18-10-4-2-5-11-18)28-24(32)27-20(23(30)31)14-8-9-15-25/h17-21H,2-16,25H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)/t17-,20-,21+/m0/s1
InChIKeyAFPITHMSIWIQKS-DZFGPLHGSA-N
MW452.64 g/mol
LogP3.29
Rot. Bonds12

About (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 59187337) has the molecular formula C24H44N4O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID59187337
Molecular FormulaC24H44N4O4
Molecular Weight452.64 g/mol
Exact Mass452.34
IUPAC Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESC[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)C1CCCCC1
InChIInChI=1S/C24H44N4O4/c1-17(19-12-6-3-7-13-19)26-22(29)21(16-18-10-4-2-5-11-18)28-24(32)27-20(23(30)31)14-8-9-15-25/h17-21H,2-16,25H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)/t17-,20-,21+/m0/s1
InChIKeyAFPITHMSIWIQKS-DZFGPLHGSA-N
XLogP3.29
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 59187337) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is C[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is AFPITHMSIWIQKS-DZFGPLHGSA-N. The full InChI is InChI=1S/C24H44N4O4/c1-17(19-12-6-3-7-13-19)26-22(29)21(16-18-10-4-2-5-11-18)28-24(32)27-20(23(30)31)14-8-9-15-25/h17-21H,2-16,25H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)/t17-,20-,21+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 452.64 g/mol, XLogP of 3.29, 12 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-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 59187337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).