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

C21H40N4O4 — CID 25160458

IUPAC(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCC(C)(C)CNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C21H40N4O4/c1-21(2,3)14-23-18(26)17(13-15-9-5-4-6-10-15)25-20(29)24-16(19(27)28)11-7-8-12-22/h15-17H,4-14,22H2,1-3H3,(H,23,26)(H,27,28)(H2,24,25,29)/t16-,17+/m0/s1
InChIKeyXWDGSLJVTQYSEC-DLBZAZTESA-N
MW412.58 g/mol
LogP2.37
Rot. Bonds11

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

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 25160458) has the molecular formula C21H40N4O4 and a molecular weight of 412.58 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID25160458
Molecular FormulaC21H40N4O4
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCC(C)(C)CNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C21H40N4O4/c1-21(2,3)14-23-18(26)17(13-15-9-5-4-6-10-15)25-20(29)24-16(19(27)28)11-7-8-12-22/h15-17H,4-14,22H2,1-3H3,(H,23,26)(H,27,28)(H2,24,25,29)/t16-,17+/m0/s1
InChIKeyXWDGSLJVTQYSEC-DLBZAZTESA-N
XLogP2.37
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.37
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-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 25160458) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is CC(C)(C)CNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is XWDGSLJVTQYSEC-DLBZAZTESA-N. The full InChI is InChI=1S/C21H40N4O4/c1-21(2,3)14-23-18(26)17(13-15-9-5-4-6-10-15)25-20(29)24-16(19(27)28)11-7-8-12-22/h15-17H,4-14,22H2,1-3H3,(H,23,26)(H,27,28)(H2,24,25,29)/t16-,17+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 412.58 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-cyclohexyl-1-(2,2-dimethylpropylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 25160458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).