(4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide

C19H31N3O4 — CID 155189839

IUPAC(4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide
SMILESC[C@@H](OCc1ccc(CCCCOCC(N)=O)cc1)[C@@H](N)CCC(N)=O
InChIInChI=1S/C19H31N3O4/c1-14(17(20)9-10-18(21)23)26-12-16-7-5-15(6-8-16)4-2-3-11-25-13-19(22)24/h5-8,14,17H,2-4,9-13,20H2,1H3,(H2,21,23)(H2,22,24)/t14-,17+/m1/s1
InChIKeyCQKHLGDDIXFEGD-PBHICJAKSA-N
MW365.47 g/mol
LogP1.01
Rot. Bonds14

About (4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide

(4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide (PubChem CID 155189839) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is (4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide.

Molecular Properties

Compound Name(4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide
PubChem CID155189839
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name(4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide
SMILESC[C@@H](OCc1ccc(CCCCOCC(N)=O)cc1)[C@@H](N)CCC(N)=O
InChIInChI=1S/C19H31N3O4/c1-14(17(20)9-10-18(21)23)26-12-16-7-5-15(6-8-16)4-2-3-11-25-13-19(22)24/h5-8,14,17H,2-4,9-13,20H2,1H3,(H2,21,23)(H2,22,24)/t14-,17+/m1/s1
InChIKeyCQKHLGDDIXFEGD-PBHICJAKSA-N
XLogP1.01
TPSA130.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R,3S)-6-amino-2-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189480
tert-butyl N-[(2R,3S)-6-amino-6-oxo-2-[[4-[3-(2-oxopropoxy)propyl]phenyl]methoxy]hexan-3-yl]carbamate
CID 155189464
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155189412
(4S,5R)-4-amino-5-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butyl]phenyl]methoxy]hexanamide
CID 166012898
tert-butyl N-[(2R,3S)-6-amino-2-[[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]phenyl]methoxy]-6-oxohexan-3-yl]carbamate
CID 155188488
(5R)-4-amino-5-[[2-methyl-4-[5-(methylamino)-5-oxopentyl]phenyl]methoxy]hexanamide;(Z)-but-2-ene;methanethiol
CID 155706975
(4S,5R)-4-amino-5-[[4-[3-[2-[2-[2-[2-(formamidomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxy]hexanamide
CID 170206404
7-[4-[[(2R,3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexan-2-yl]oxymethyl]phenyl]heptanoic acid
CID 155188553
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[3-[4-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]phenyl]propoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155189649
(2-amino-3-phenylmethoxybutyl) carbamate
CID 58079589
18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
CID 66765992
7-methyl-1-[4-(propan-2-yloxymethyl)phenyl]octan-4-one
CID 148857999

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide?
The IUPAC name of (4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide (CID 155189839) is (4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide.
What is the SMILES notation for (4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide?
The canonical SMILES for (4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide is C[C@@H](OCc1ccc(CCCCOCC(N)=O)cc1)[C@@H](N)CCC(N)=O.
What is the InChIKey of (4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide?
The InChIKey is CQKHLGDDIXFEGD-PBHICJAKSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-14(17(20)9-10-18(21)23)26-12-16-7-5-15(6-8-16)4-2-3-11-25-13-19(22)24/h5-8,14,17H,2-4,9-13,20H2,1H3,(H2,21,23)(H2,22,24)/t14-,17+/m1/s1.
What are the key properties of (4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide?
(4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide has a molecular weight of 365.47 g/mol, XLogP of 1.01, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-amino-5-[[4-[4-(2-amino-2-oxoethoxy)butyl]phenyl]methoxy]hexanamide is sourced from PubChem (CID 155189839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).