(4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide

C20H33N3O3 — CID 155189296

IUPAC(4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide
SMILESCNC(=O)CCCCc1ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc1C
InChIInChI=1S/C20H33N3O3/c1-14-12-16(13-26-15(2)18(21)10-11-19(22)24)8-9-17(14)6-4-5-7-20(25)23-3/h8-9,12,15,18H,4-7,10-11,13,21H2,1-3H3,(H2,22,24)(H,23,25)/t15-,18+/m1/s1
InChIKeyQRKDJFHWAYTCBA-QAPCUYQASA-N
MW363.50 g/mol
LogP1.95
Rot. Bonds12

About (4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide

(4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide (PubChem CID 155189296) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is (4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide.

Molecular Properties

Compound Name(4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide
PubChem CID155189296
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Name(4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide
SMILESCNC(=O)CCCCc1ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc1C
InChIInChI=1S/C20H33N3O3/c1-14-12-16(13-26-15(2)18(21)10-11-19(22)24)8-9-17(14)6-4-5-7-20(25)23-3/h8-9,12,15,18H,4-7,10-11,13,21H2,1-3H3,(H2,22,24)(H,23,25)/t15-,18+/m1/s1
InChIKeyQRKDJFHWAYTCBA-QAPCUYQASA-N
XLogP1.95
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 51.95
H-Bond Donors ≤ 53
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 (4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide?
The IUPAC name of (4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide (CID 155189296) is (4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide.
What is the SMILES notation for (4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide?
The canonical SMILES for (4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide is CNC(=O)CCCCc1ccc(CO[C@H](C)[C@@H](N)CCC(N)=O)cc1C.
What is the InChIKey of (4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide?
The InChIKey is QRKDJFHWAYTCBA-QAPCUYQASA-N. The full InChI is InChI=1S/C20H33N3O3/c1-14-12-16(13-26-15(2)18(21)10-11-19(22)24)8-9-17(14)6-4-5-7-20(25)23-3/h8-9,12,15,18H,4-7,10-11,13,21H2,1-3H3,(H2,22,24)(H,23,25)/t15-,18+/m1/s1.
What are the key properties of (4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide?
(4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide has a molecular weight of 363.50 g/mol, XLogP of 1.95, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-amino-5-[[3-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide is sourced from PubChem (CID 155189296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).