N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C38H47N3O8 — CID 125122123

IUPACN-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1ccc([C@@H]2CCCN2C(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)c(OC)c1
InChIInChI=1S/C38H47N3O8/c1-21(2)35(38(44)41-17-9-10-30(41)26-13-12-24(45-4)19-32(26)46-5)40-29-16-14-25-27(20-31(29)43)28(39-22(3)42)15-11-23-18-33(47-6)36(48-7)37(49-8)34(23)25/h12-14,16,18-21,28,30,35H,9-11,15,17H2,1-8H3,(H,39,42)(H,40,43)/t28-,30-,35-/m0/s1
InChIKeyDPQDMWWGPMGCIB-ADXNAEDLSA-N
MW673.81 g/mol
LogP5.68
Rot. Bonds11

About N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 125122123) has the molecular formula C38H47N3O8 and a molecular weight of 673.81 g/mol. Its IUPAC name is N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID125122123
Molecular FormulaC38H47N3O8
Molecular Weight673.81 g/mol
Exact Mass673.34
IUPAC NameN-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1ccc([C@@H]2CCCN2C(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)c(OC)c1
InChIInChI=1S/C38H47N3O8/c1-21(2)35(38(44)41-17-9-10-30(41)26-13-12-24(45-4)19-32(26)46-5)40-29-16-14-25-27(20-31(29)43)28(39-22(3)42)15-11-23-18-33(47-6)36(48-7)37(49-8)34(23)25/h12-14,16,18-21,28,30,35H,9-11,15,17H2,1-8H3,(H,39,42)(H,40,43)/t28-,30-,35-/m0/s1
InChIKeyDPQDMWWGPMGCIB-ADXNAEDLSA-N
XLogP5.68
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide with MolForge

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Related Compounds

N-[10-[[4-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163033990
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 162911947
N-[(7S)-10-[[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124860835
1-[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 110207849
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cycloheptyl-3-methylbutanamide
CID 124863270
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 75491950
N-[(7S)-10-[[(2S)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124877120
3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 163090422
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-prop-2-enylbutanamide
CID 163088023
N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124906546
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoic acid
CID 71827396
N-[(7S)-1,2,3-trimethoxy-10-[[(2R)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124906564

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 125122123) is N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1ccc([C@@H]2CCCN2C(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)c(OC)c1.
What is the InChIKey of N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is DPQDMWWGPMGCIB-ADXNAEDLSA-N. The full InChI is InChI=1S/C38H47N3O8/c1-21(2)35(38(44)41-17-9-10-30(41)26-13-12-24(45-4)19-32(26)46-5)40-29-16-14-25-27(20-31(29)43)28(39-22(3)42)15-11-23-18-33(47-6)36(48-7)37(49-8)34(23)25/h12-14,16,18-21,28,30,35H,9-11,15,17H2,1-8H3,(H,39,42)(H,40,43)/t28-,30-,35-/m0/s1.
What are the key properties of N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 673.81 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-10-[[(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 125122123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).