(2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide

C20H35N3O5 — CID 139468187

IUPAC(2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCCOCCOC[C@H](O)COCc1ccccc1
InChIInChI=1S/C20H35N3O5/c21-9-5-4-8-19(22)20(25)23-10-11-26-12-13-27-15-18(24)16-28-14-17-6-2-1-3-7-17/h1-3,6-7,18-19,24H,4-5,8-16,21-22H2,(H,23,25)/t18-,19-/m0/s1
InChIKeyFKVRRAWHKCZUAG-OALUTQOASA-N
MW397.52 g/mol
LogP0.17
Rot. Bonds17

About (2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide

(2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide (PubChem CID 139468187) has the molecular formula C20H35N3O5 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide
PubChem CID139468187
Molecular FormulaC20H35N3O5
Molecular Weight397.52 g/mol
Exact Mass397.26
IUPAC Name(2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCCOCCOC[C@H](O)COCc1ccccc1
InChIInChI=1S/C20H35N3O5/c21-9-5-4-8-19(22)20(25)23-10-11-26-12-13-27-15-18(24)16-28-14-17-6-2-1-3-7-17/h1-3,6-7,18-19,24H,4-5,8-16,21-22H2,(H,23,25)/t18-,19-/m0/s1
InChIKeyFKVRRAWHKCZUAG-OALUTQOASA-N
XLogP0.17
TPSA129.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-N-[2-(2-propoxyethoxy)ethyl]hexanamide
CID 58954613
(2S)-2,6-diamino-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 141222319
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421896
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
1-(2-aminoethoxy)-3-phenylmethoxypropan-2-ol
CID 106939746
(2S)-2-amino-3-phenylmethoxy-N-propylpropanamide
CID 131854794
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
(2S)-2,5-diamino-N-[2-(2-hydroxyethoxy)ethyl]pentanamide
CID 89199743
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
(2S)-2,5-diamino-N-[3-[2-[2-[2-[2-[3-[[(2S)-2,5-diaminopentanoyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]pentanamide
CID 138616287
2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate
CID 169041284
2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane
CID 145152386

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide (CID 139468187) is (2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide is NCCCC[C@H](N)C(=O)NCCOCCOC[C@H](O)COCc1ccccc1.
What is the InChIKey of (2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide?
The InChIKey is FKVRRAWHKCZUAG-OALUTQOASA-N. The full InChI is InChI=1S/C20H35N3O5/c21-9-5-4-8-19(22)20(25)23-10-11-26-12-13-27-15-18(24)16-28-14-17-6-2-1-3-7-17/h1-3,6-7,18-19,24H,4-5,8-16,21-22H2,(H,23,25)/t18-,19-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide?
(2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide has a molecular weight of 397.52 g/mol, XLogP of 0.17, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[2-[2-[(2R)-2-hydroxy-3-phenylmethoxypropoxy]ethoxy]ethyl]hexanamide is sourced from PubChem (CID 139468187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).