(2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid

C26H44N4O4 — CID 59187282

IUPAC(2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid
SMILESNCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C26H44N4O4/c27-9-5-4-8-21(24(32)33)28-25(34)29-22(13-17-6-2-1-3-7-17)23(31)30-26-14-18-10-19(15-26)12-20(11-18)16-26/h17-22H,1-16,27H2,(H,30,31)(H,32,33)(H2,28,29,34)/t18?,19?,20?,21-,22+,26?/m0/s1
InChIKeyVKZAQVIYSIRHRU-LJHZMQABSA-N
MW476.66 g/mol
LogP3.29
Rot. Bonds11

About (2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid

(2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid (PubChem CID 59187282) has the molecular formula C26H44N4O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid
PubChem CID59187282
Molecular FormulaC26H44N4O4
Molecular Weight476.66 g/mol
Exact Mass476.34
IUPAC Name(2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid
SMILESNCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O
InChIInChI=1S/C26H44N4O4/c27-9-5-4-8-21(24(32)33)28-25(34)29-22(13-17-6-2-1-3-7-17)23(31)30-26-14-18-10-19(15-26)12-20(11-18)16-26/h17-22H,1-16,27H2,(H,30,31)(H,32,33)(H2,28,29,34)/t18?,19?,20?,21-,22+,26?/m0/s1
InChIKeyVKZAQVIYSIRHRU-LJHZMQABSA-N
XLogP3.29
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
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)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid?
The IUPAC name of (2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid (CID 59187282) is (2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid is NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid?
The InChIKey is VKZAQVIYSIRHRU-LJHZMQABSA-N. The full InChI is InChI=1S/C26H44N4O4/c27-9-5-4-8-21(24(32)33)28-25(34)29-22(13-17-6-2-1-3-7-17)23(31)30-26-14-18-10-19(15-26)12-20(11-18)16-26/h17-22H,1-16,27H2,(H,30,31)(H,32,33)(H2,28,29,34)/t18?,19?,20?,21-,22+,26?/m0/s1.
What are the key properties of (2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid?
(2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid has a molecular weight of 476.66 g/mol, XLogP of 3.29, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-(1-adamantylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]-6-aminohexanoic acid is sourced from PubChem (CID 59187282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).