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

C34H42N4O8S — CID 110207181

IUPACethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@H](C)CC)n1
InChIInChI=1S/C34H42N4O8S/c1-8-18(3)30(33(42)38-34-36-21(17-47-34)15-28(41)46-9-2)37-25-13-11-22-23(16-26(25)40)24(35-19(4)39)12-10-20-14-27(43-5)31(44-6)32(45-7)29(20)22/h11,13-14,16-18,24,30H,8-10,12,15H2,1-7H3,(H,35,39)(H,37,40)(H,36,38,42)/t18-,24+,30+/m1/s1
InChIKeyXFXPCGRCCFALBW-RWVMMXNJSA-N
MW666.80 g/mol
LogP4.89
Rot. Bonds13

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

ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 110207181) has the molecular formula C34H42N4O8S and a molecular weight of 666.80 g/mol. Its IUPAC name is ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID110207181
Molecular FormulaC34H42N4O8S
Molecular Weight666.80 g/mol
Exact Mass666.27
IUPAC Nameethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@H](C)CC)n1
InChIInChI=1S/C34H42N4O8S/c1-8-18(3)30(33(42)38-34-36-21(17-47-34)15-28(41)46-9-2)37-25-13-11-22-23(16-26(25)40)24(35-19(4)39)12-10-20-14-27(43-5)31(44-6)32(45-7)29(20)22/h11,13-14,16-18,24,30H,8-10,12,15H2,1-7H3,(H,35,39)(H,37,40)(H,36,38,42)/t18-,24+,30+/m1/s1
InChIKeyXFXPCGRCCFALBW-RWVMMXNJSA-N
XLogP4.89
TPSA154.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.80
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

ethyl 2-[2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 75491564
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-methylpentanamide
CID 163095116
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
(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide
CID 124862547
(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
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 110209957
(2R,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 124868530
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
(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
methyl 4-[[(2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]butanoate
CID 110207304
ethyl 4-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperazine-1-carboxylate
CID 163088476
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(2-methoxyphenyl)ethyl]-3-methylpentanamide
CID 75492594

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate (CID 110207181) is ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)[C@H](C)CC)n1.
What is the InChIKey of ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is XFXPCGRCCFALBW-RWVMMXNJSA-N. The full InChI is InChI=1S/C34H42N4O8S/c1-8-18(3)30(33(42)38-34-36-21(17-47-34)15-28(41)46-9-2)37-25-13-11-22-23(16-26(25)40)24(35-19(4)39)12-10-20-14-27(43-5)31(44-6)32(45-7)29(20)22/h11,13-14,16-18,24,30H,8-10,12,15H2,1-7H3,(H,35,39)(H,37,40)(H,36,38,42)/t18-,24+,30+/m1/s1.
What are the key properties of ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 666.80 g/mol, XLogP of 4.89, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 110207181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).