methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate

C33H40N4O8S — CID 99871469

IUPACmethyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)[C@@H](CC(C)C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C
InChIInChI=1S/C33H40N4O8S/c1-16(2)13-24(31(40)37-33-36-28(17(3)46-33)32(41)45-8)35-23-12-10-20-21(15-25(23)39)22(34-18(4)38)11-9-19-14-26(42-5)29(43-6)30(44-7)27(19)20/h10,12,14-16,22,24H,9,11,13H2,1-8H3,(H,34,38)(H,35,39)(H,36,37,40)/t22-,24+/m0/s1
InChIKeyZOCZQBURGGNVEX-LADGPHEKSA-N
MW652.77 g/mol
LogP4.88
Rot. Bonds11

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

methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 99871469) has the molecular formula C33H40N4O8S and a molecular weight of 652.77 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID99871469
Molecular FormulaC33H40N4O8S
Molecular Weight652.77 g/mol
Exact Mass652.26
IUPAC Namemethyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)[C@@H](CC(C)C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C
InChIInChI=1S/C33H40N4O8S/c1-16(2)13-24(31(40)37-33-36-28(17(3)46-33)32(41)45-8)35-23-12-10-20-21(15-25(23)39)22(34-18(4)38)11-9-19-14-26(42-5)29(43-6)30(44-7)27(19)20/h10,12,14-16,22,24H,9,11,13H2,1-8H3,(H,34,38)(H,35,39)(H,36,37,40)/t22-,24+/m0/s1
InChIKeyZOCZQBURGGNVEX-LADGPHEKSA-N
XLogP4.88
TPSA154.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 163093186
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pentanamide
CID 110210296
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pentanamide
CID 124864304
methyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 124863530
methyl 2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]amino]-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 75531856
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 75492564
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methyl-N-pyridin-4-ylpentanamide
CID 163081356
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-cyclooctyl-4-methylpentanamide
CID 75492454
ethyl 2-[[(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 99871180
4-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]benzamide
CID 124906627
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 75492045
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 75491811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate (CID 99871469) is methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)[C@@H](CC(C)C)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C.
What is the InChIKey of methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is ZOCZQBURGGNVEX-LADGPHEKSA-N. The full InChI is InChI=1S/C33H40N4O8S/c1-16(2)13-24(31(40)37-33-36-28(17(3)46-33)32(41)45-8)35-23-12-10-20-21(15-25(23)39)22(34-18(4)38)11-9-19-14-26(42-5)29(43-6)30(44-7)27(19)20/h10,12,14-16,22,24H,9,11,13H2,1-8H3,(H,34,38)(H,35,39)(H,36,37,40)/t22-,24+/m0/s1.
What are the key properties of methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate?
methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 652.77 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylpentanoyl]amino]-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 99871469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).