N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide

C39H59N3O7 — CID 90920315

IUPACN-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide
SMILESCCCc1cc(OC)c(C2OC(CO)C(C)C(O)C2O)cc1Cc1ccc(C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)cc1C
InChIInChI=1S/C39H59N3O7/c1-11-12-27-20-30(48-10)29(34-33(45)32(44)24(3)31(21-43)49-34)19-28(27)18-26-14-13-25(17-23(26)2)15-16-37(4,5)35(46)42-39(8,9)36(47)41-22-38(6,7)40/h13-17,19-20,24,31-34,43-45H,11-12,18,21-22,40H2,1-10H3,(H,41,47)(H,42,46)
InChIKeyKGTGMSJQQUXBRC-UHFFFAOYSA-N
MW681.92 g/mol
LogP4.12
Rot. Bonds14

About N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide

N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide (PubChem CID 90920315) has the molecular formula C39H59N3O7 and a molecular weight of 681.92 g/mol. Its IUPAC name is N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide.

Molecular Properties

Compound NameN-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide
PubChem CID90920315
Molecular FormulaC39H59N3O7
Molecular Weight681.92 g/mol
Exact Mass681.44
IUPAC NameN-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide
SMILESCCCc1cc(OC)c(C2OC(CO)C(C)C(O)C2O)cc1Cc1ccc(C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)cc1C
InChIInChI=1S/C39H59N3O7/c1-11-12-27-20-30(48-10)29(34-33(45)32(44)24(3)31(21-43)49-34)19-28(27)18-26-14-13-25(17-23(26)2)15-16-37(4,5)35(46)42-39(8,9)36(47)41-22-38(6,7)40/h13-17,19-20,24,31-34,43-45H,11-12,18,21-22,40H2,1-10H3,(H,41,47)(H,42,46)
InChIKeyKGTGMSJQQUXBRC-UHFFFAOYSA-N
XLogP4.12
TPSA163.37 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.92
LogP ≤ 54.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide with MolForge

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Related Compounds

4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-N-[1-(2,2-dimethylpropylamino)-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide
CID 91003600
N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[4-methoxy-2-propyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-2,2-dimethylbut-3-enamide
CID 91462986
3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide
CID 118344657
4-[4-[[2-butan-2-yl-5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl]methyl]-3-methylphenyl]-N-[1-[2-(dimethylamino)ethylamino]-2-methyl-1-oxopropan-2-yl]-2,2-dimethylbut-3-enamide
CID 91169500
[(3S,6R)-3,4-diacetyloxy-6-[2-acetyloxy-5-[[4-[(E)-3,3-dimethyl-4-oxo-4-(2-oxoethylideneamino)but-1-enyl]-2-methylphenyl]methyl]-4-propylphenyl]oxan-2-yl]methyl acetate
CID 163876235
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione
CID 157440619
(2S,3R,4R,5S,6R)-2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-ethyl-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498374
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[2-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]phenyl]oxane-3,4,5-triol
CID 123705610
1-[2,4-dimethoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 59974727
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate
CID 58554979
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285744
(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione
CID 165077172

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide?
The IUPAC name of N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide (CID 90920315) is N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide.
What is the SMILES notation for N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide?
The canonical SMILES for N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide is CCCc1cc(OC)c(C2OC(CO)C(C)C(O)C2O)cc1Cc1ccc(C=CC(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)cc1C.
What is the InChIKey of N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide?
The InChIKey is KGTGMSJQQUXBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H59N3O7/c1-11-12-27-20-30(48-10)29(34-33(45)32(44)24(3)31(21-43)49-34)19-28(27)18-26-14-13-25(17-23(26)2)15-16-37(4,5)35(46)42-39(8,9)36(47)41-22-38(6,7)40/h13-17,19-20,24,31-34,43-45H,11-12,18,21-22,40H2,1-10H3,(H,41,47)(H,42,46).
What are the key properties of N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide?
N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide has a molecular weight of 681.92 g/mol, XLogP of 4.12, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide is sourced from PubChem (CID 90920315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).