(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

C34H42N4O6S — CID 124868530

IUPAC(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
SMILESCC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C34H42N4O6S/c1-7-18(2)30(33(41)38-34-37-25-10-8-9-11-28(25)45-34)36-24-15-13-21-22(17-26(24)40)23(35-19(3)39)14-12-20-16-27(42-4)31(43-5)32(44-6)29(20)21/h13,15-18,23,30H,7-12,14H2,1-6H3,(H,35,39)(H,36,40)(H,37,38,41)/t18-,23-,30+/m0/s1
InChIKeyLFTFQPDEMBRDOM-SYENHDJVSA-N
MW634.80 g/mol
LogP5.66
Rot. Bonds10

About (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

(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 (PubChem CID 124868530) has the molecular formula C34H42N4O6S and a molecular weight of 634.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124868530
Molecular FormulaC34H42N4O6S
Molecular Weight634.80 g/mol
Exact Mass634.28
IUPAC Name(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
SMILESCC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C34H42N4O6S/c1-7-18(2)30(33(41)38-34-37-25-10-8-9-11-28(25)45-34)36-24-15-13-21-22(17-26(24)40)23(35-19(3)39)14-12-20-16-27(42-4)31(43-5)32(44-6)29(20)21/h13,15-18,23,30H,7-12,14H2,1-6H3,(H,35,39)(H,36,40)(H,37,38,41)/t18-,23-,30+/m0/s1
InChIKeyLFTFQPDEMBRDOM-SYENHDJVSA-N
XLogP5.66
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 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)-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
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
(2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(1,3-thiazol-2-yl)pentanamide
CID 124863878
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,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide
CID 75492495
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
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
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
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
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
ethyl 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]-4-phenyl-1,3-thiazole-5-carboxylate
CID 127252640

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of (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?
The InChIKey is LFTFQPDEMBRDOM-SYENHDJVSA-N. The full InChI is InChI=1S/C34H42N4O6S/c1-7-18(2)30(33(41)38-34-37-25-10-8-9-11-28(25)45-34)36-24-15-13-21-22(17-26(24)40)23(35-19(3)39)14-12-20-16-27(42-4)31(43-5)32(44-6)29(20)21/h13,15-18,23,30H,7-12,14H2,1-6H3,(H,35,39)(H,36,40)(H,37,38,41)/t18-,23-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 634.80 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124868530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).