(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide

C38H49N3O8 — CID 124879452

IUPAC(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)C(C)C)cc1OC
InChIInChI=1S/C38H49N3O8/c1-20(2)34(24-12-16-30(45-6)31(18-24)46-7)41-38(44)35(21(3)4)40-28-15-13-25-26(19-29(28)43)27(39-22(5)42)14-11-23-17-32(47-8)36(48-9)37(49-10)33(23)25/h12-13,15-21,27,34-35H,11,14H2,1-10H3,(H,39,42)(H,40,43)(H,41,44)/t27-,34+,35-/m0/s1
InChIKeySZIDHUZRFCXAOI-ULOURMHMSA-N
MW675.82 g/mol
LogP5.83
Rot. Bonds13

About (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide (PubChem CID 124879452) has the molecular formula C38H49N3O8 and a molecular weight of 675.82 g/mol. Its IUPAC name is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide
PubChem CID124879452
Molecular FormulaC38H49N3O8
Molecular Weight675.82 g/mol
Exact Mass675.35
IUPAC Name(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)C(C)C)cc1OC
InChIInChI=1S/C38H49N3O8/c1-20(2)34(24-12-16-30(45-6)31(18-24)46-7)41-38(44)35(21(3)4)40-28-15-13-25-26(19-29(28)43)27(39-22(5)42)14-11-23-17-32(47-8)36(48-9)37(49-10)33(23)25/h12-13,15-21,27,34-35H,11,14H2,1-10H3,(H,39,42)(H,40,43)(H,41,44)/t27-,34+,35-/m0/s1
InChIKeySZIDHUZRFCXAOI-ULOURMHMSA-N
XLogP5.83
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide with MolForge

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Related Compounds

2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-2-phenylacetic acid
CID 162925845
4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]butanamide
CID 163093173
(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-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 124861951
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
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-cyclopropyl-3-methylpentanamide
CID 110210106
methyl 4-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]butanoate
CID 110207971
(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
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(3-propan-2-yloxypropyl)butanamide
CID 110210525
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 75492555
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1H-pyrazol-4-yl)butanamide
CID 127252818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide (CID 124879452) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide is COc1ccc([C@H](NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)C(C)C)cc1OC.
What is the InChIKey of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide?
The InChIKey is SZIDHUZRFCXAOI-ULOURMHMSA-N. The full InChI is InChI=1S/C38H49N3O8/c1-20(2)34(24-12-16-30(45-6)31(18-24)46-7)41-38(44)35(21(3)4)40-28-15-13-25-26(19-29(28)43)27(39-22(5)42)14-11-23-17-32(47-8)36(48-9)37(49-10)33(23)25/h12-13,15-21,27,34-35H,11,14H2,1-10H3,(H,39,42)(H,40,43)(H,41,44)/t27-,34+,35-/m0/s1.
What are the key properties of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide?
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide has a molecular weight of 675.82 g/mol, XLogP of 5.83, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-methylbutanamide is sourced from PubChem (CID 124879452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).