4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid

C31H28N4O6 — CID 142378898

IUPAC4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid
SMILESCO[C@H]1C2O[C@H](C[C@H]1N(C)C(=O)CCC(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIInChI=1S/C31H28N4O6/c1-33(21(36)11-12-23(37)38)20-13-22-34-18-9-5-4-8-16(18)25-26-17(14-32-30(26)39)24-15-7-3-6-10-19(15)35(27(24)28(25)34)31(41-22)29(20)40-2/h3-10,20,22,29,31H,11-14H2,1-2H3,(H,32,39)(H,37,38)/t20-,22-,29-,31?/m1/s1
InChIKeyGHQDCZLKWZRBGG-UFTDOUFCSA-N
MW552.59 g/mol
LogP4.28
Rot. Bonds5

About 4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid

4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 142378898) has the molecular formula C31H28N4O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is 4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid
PubChem CID142378898
Molecular FormulaC31H28N4O6
Molecular Weight552.59 g/mol
Exact Mass552.20
IUPAC Name4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid
SMILESCO[C@H]1C2O[C@H](C[C@H]1N(C)C(=O)CCC(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIInChI=1S/C31H28N4O6/c1-33(21(36)11-12-23(37)38)20-13-22-34-18-9-5-4-8-16(18)25-26-17(14-32-30(26)39)24-15-7-3-6-10-19(15)35(27(24)28(25)34)31(41-22)29(20)40-2/h3-10,20,22,29,31H,11-14H2,1-2H3,(H,32,39)(H,37,38)/t20-,22-,29-,31?/m1/s1
InChIKeyGHQDCZLKWZRBGG-UFTDOUFCSA-N
XLogP4.28
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 155736991
N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
CID 163574502
tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen
CID 155737034
[9-[2-carboxy-4-[2-[2-[2-[[(2S,3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 102033494
2-amino-N-[(2R,6S)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylpropanamide
CID 11756990
(2R,6S)-4-[ethyl(methyl)amino]-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 10005937
N-[(2S,3S,4R,6R)-3-(hydroxymethyl)-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
CID 70824401
N-[(2S,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-4-(trifluoromethyl)benzamide
CID 162610511
(15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid
CID 138513678
(16S)-16-hydroxy-16-(hydroxymethyl)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 11189466
N'-hydroxy-N-phenyloctanediamide;N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
CID 74538650
N-[(2R,6S)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methyl-3-nitrobenzamide
CID 10438791

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid (CID 142378898) is 4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid is CO[C@H]1C2O[C@H](C[C@H]1N(C)C(=O)CCC(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.
What is the InChIKey of 4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is GHQDCZLKWZRBGG-UFTDOUFCSA-N. The full InChI is InChI=1S/C31H28N4O6/c1-33(21(36)11-12-23(37)38)20-13-22-34-18-9-5-4-8-16(18)25-26-17(14-32-30(26)39)24-15-7-3-6-10-19(15)35(27(24)28(25)34)31(41-22)29(20)40-2/h3-10,20,22,29,31H,11-14H2,1-2H3,(H,32,39)(H,37,38)/t20-,22-,29-,31?/m1/s1.
What are the key properties of 4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid?
4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 552.59 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 142378898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).