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

C33H37N3O8S — CID 124862114

IUPAC(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3ccc4c(c3)OCO4)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C33H37N3O8S/c1-18(37)34-23-9-6-19-14-29(40-2)31(41-3)32(42-4)30(19)21-8-10-24(26(38)16-22(21)23)36-25(12-13-45-5)33(39)35-20-7-11-27-28(15-20)44-17-43-27/h7-8,10-11,14-16,23,25H,6,9,12-13,17H2,1-5H3,(H,34,37)(H,35,39)(H,36,38)/t23-,25+/m0/s1
InChIKeyLIDRZWHCAFXAAU-UKILVPOCSA-N
MW635.74 g/mol
LogP4.76
Rot. Bonds11

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

(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide (PubChem CID 124862114) has the molecular formula C33H37N3O8S and a molecular weight of 635.74 g/mol. Its IUPAC name is (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide
PubChem CID124862114
Molecular FormulaC33H37N3O8S
Molecular Weight635.74 g/mol
Exact Mass635.23
IUPAC Name(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3ccc4c(c3)OCO4)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIInChI=1S/C33H37N3O8S/c1-18(37)34-23-9-6-19-14-29(40-2)31(41-3)32(42-4)30(19)21-8-10-24(26(38)16-22(21)23)36-25(12-13-45-5)33(39)35-20-7-11-27-28(15-20)44-17-43-27/h7-8,10-11,14-16,23,25H,6,9,12-13,17H2,1-5H3,(H,34,37)(H,35,39)(H,36,38)/t23-,25+/m0/s1
InChIKeyLIDRZWHCAFXAAU-UKILVPOCSA-N
XLogP4.76
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.74
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 163091469
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-indol-5-yl)-4-methylsulfanylbutanamide
CID 110207670
2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-methylsulfanylbutanamide
CID 122169722
N-[10-(1,3-benzodioxol-5-ylamino)-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 4966194
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide
CID 163080568
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-methoxyethyl)-4-methylsulfanylbutanamide
CID 110207128
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 124864419
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(2-propan-2-yl-3H-benzimidazol-5-yl)butanamide
CID 126418300
3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]amino]-4-methoxy-N-methylbenzamide
CID 163098687
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 75492271
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(pyridin-4-ylmethyl)butanamide
CID 124863163
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide
CID 127253647

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide (CID 124862114) is (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3ccc4c(c3)OCO4)c(=O)cc1[C@@H](NC(C)=O)CC2.
What is the InChIKey of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide?
The InChIKey is LIDRZWHCAFXAAU-UKILVPOCSA-N. The full InChI is InChI=1S/C33H37N3O8S/c1-18(37)34-23-9-6-19-14-29(40-2)31(41-3)32(42-4)30(19)21-8-10-24(26(38)16-22(21)23)36-25(12-13-45-5)33(39)35-20-7-11-27-28(15-20)44-17-43-27/h7-8,10-11,14-16,23,25H,6,9,12-13,17H2,1-5H3,(H,34,37)(H,35,39)(H,36,38)/t23-,25+/m0/s1.
What are the key properties of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide?
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide has a molecular weight of 635.74 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 124862114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).