(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide

C30H34N4O6S — CID 124860424

IUPAC(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)Nc3nc4c(s3)CCC4)c(=O)cc1[C@H](NC(C)=O)CC2
InChIInChI=1S/C30H34N4O6S/c1-15(29(37)34-30-33-22-7-6-8-25(22)41-30)31-21-12-10-18-19(14-23(21)36)20(32-16(2)35)11-9-17-13-24(38-3)27(39-4)28(40-5)26(17)18/h10,12-15,20H,6-9,11H2,1-5H3,(H,31,36)(H,32,35)(H,33,34,37)/t15-,20-/m1/s1
InChIKeyBWLXCNYANJTCOS-FOIQADDNSA-N
MW578.69 g/mol
LogP4.25
Rot. Bonds8

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

(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide (PubChem CID 124860424) has the molecular formula C30H34N4O6S and a molecular weight of 578.69 g/mol. Its IUPAC name is (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide
PubChem CID124860424
Molecular FormulaC30H34N4O6S
Molecular Weight578.69 g/mol
Exact Mass578.22
IUPAC Name(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)Nc3nc4c(s3)CCC4)c(=O)cc1[C@H](NC(C)=O)CC2
InChIInChI=1S/C30H34N4O6S/c1-15(29(37)34-30-33-22-7-6-8-25(22)41-30)31-21-12-10-18-19(14-23(21)36)20(32-16(2)35)11-9-17-13-24(38-3)27(39-4)28(40-5)26(17)18/h10,12-15,20H,6-9,11H2,1-5H3,(H,31,36)(H,32,35)(H,33,34,37)/t15-,20-/m1/s1
InChIKeyBWLXCNYANJTCOS-FOIQADDNSA-N
XLogP4.25
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.69
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)butanamide
CID 75491214
(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
(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-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 75491850
(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
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
(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
4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 110210502
2-[[(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]propanoyl]amino]acetic acid
CID 110206806
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-prop-2-enylpropanamide
CID 163083283
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(6-methoxy-3-pyridinyl)propanamide
CID 163087909
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide (CID 124860424) is (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C)C(=O)Nc3nc4c(s3)CCC4)c(=O)cc1[C@H](NC(C)=O)CC2.
What is the InChIKey of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide?
The InChIKey is BWLXCNYANJTCOS-FOIQADDNSA-N. The full InChI is InChI=1S/C30H34N4O6S/c1-15(29(37)34-30-33-22-7-6-8-25(22)41-30)31-21-12-10-18-19(14-23(21)36)20(32-16(2)35)11-9-17-13-24(38-3)27(39-4)28(40-5)26(17)18/h10,12-15,20H,6-9,11H2,1-5H3,(H,31,36)(H,32,35)(H,33,34,37)/t15-,20-/m1/s1.
What are the key properties of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide?
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide has a molecular weight of 578.69 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide is sourced from PubChem (CID 124860424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).