5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide

C32H49N3O5 — CID 145469326

IUPAC5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide
SMILESCCC(C)C(NC(=O)CCCC(N)COCc1ccc(C)c(OCCCOC)c1)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C32H49N3O5/c1-6-24(3)31(32(37)34-20-26-14-11-23(2)12-15-26)35-30(36)10-7-9-28(33)22-39-21-27-16-13-25(4)29(19-27)40-18-8-17-38-5/h11-16,19,24,28,31H,6-10,17-18,20-22,33H2,1-5H3,(H,34,37)(H,35,36)
InChIKeyPTVPNQKHOMSHFZ-UHFFFAOYSA-N
MW555.76 g/mol
LogP4.58
Rot. Bonds19

About 5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide

5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide (PubChem CID 145469326) has the molecular formula C32H49N3O5 and a molecular weight of 555.76 g/mol. Its IUPAC name is 5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide
PubChem CID145469326
Molecular FormulaC32H49N3O5
Molecular Weight555.76 g/mol
Exact Mass555.37
IUPAC Name5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide
SMILESCCC(C)C(NC(=O)CCCC(N)COCc1ccc(C)c(OCCCOC)c1)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C32H49N3O5/c1-6-24(3)31(32(37)34-20-26-14-11-23(2)12-15-26)35-30(36)10-7-9-28(33)22-39-21-27-16-13-25(4)29(19-27)40-18-8-17-38-5/h11-16,19,24,28,31H,6-10,17-18,20-22,33H2,1-5H3,(H,34,37)(H,35,36)
InChIKeyPTVPNQKHOMSHFZ-UHFFFAOYSA-N
XLogP4.58
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.76
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[(3S)-1-(4-fluoroanilino)-3-methylpentan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]hexanamide;ethanol
CID 143795897
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
CID 145469396
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
CID 25032565
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 2671676
3-(2,5-dimethylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 27259732
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900
(2S,4S,5S)-5-amino-4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
CID 71019679
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
CID 25267654
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-chloroanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
CID 25267999
[6-[[(2S,3R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]azanium
CID 7331148
(2S,4S,5S)-5-amino-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6-[[4-(4-fluorophenyl)-3-(3-methoxypropoxy)phenyl]methoxy]-4-hydroxy-2-propan-2-ylhexanamide
CID 71019514
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide?
The IUPAC name of 5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide (CID 145469326) is 5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for 5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for 5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide is CCC(C)C(NC(=O)CCCC(N)COCc1ccc(C)c(OCCCOC)c1)C(=O)NCc1ccc(C)cc1.
What is the InChIKey of 5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide?
The InChIKey is PTVPNQKHOMSHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O5/c1-6-24(3)31(32(37)34-20-26-14-11-23(2)12-15-26)35-30(36)10-7-9-28(33)22-39-21-27-16-13-25(4)29(19-27)40-18-8-17-38-5/h11-16,19,24,28,31H,6-10,17-18,20-22,33H2,1-5H3,(H,34,37)(H,35,36).
What are the key properties of 5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide?
5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide has a molecular weight of 555.76 g/mol, XLogP of 4.58, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-N-[3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 145469326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).