N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C32H44N4O8S — CID 110207607

IUPACN-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C32H44N4O8S/c1-8-19(2)29(32(39)35-13-15-36(16-14-35)45(7,40)41)34-25-12-10-22-23(18-26(25)38)24(33-20(3)37)11-9-21-17-27(42-4)30(43-5)31(44-6)28(21)22/h10,12,17-19,24,29H,8-9,11,13-16H2,1-7H3,(H,33,37)(H,34,38)/t19-,24+,29+/m1/s1
InChIKeyDPNKSVAIZKHWJU-CHNYNYQGSA-N
MW644.79 g/mol
LogP2.79
Rot. Bonds10

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

N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 110207607) has the molecular formula C32H44N4O8S and a molecular weight of 644.79 g/mol. Its IUPAC name is N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID110207607
Molecular FormulaC32H44N4O8S
Molecular Weight644.79 g/mol
Exact Mass644.29
IUPAC NameN-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C32H44N4O8S/c1-8-19(2)29(32(39)35-13-15-36(16-14-35)45(7,40)41)34-25-12-10-22-23(18-26(25)38)24(33-20(3)37)11-9-21-17-27(42-4)30(43-5)31(44-6)28(21)22/h10,12,17-19,24,29H,8-9,11,13-16H2,1-7H3,(H,33,37)(H,34,38)/t19-,24+,29+/m1/s1
InChIKeyDPNKSVAIZKHWJU-CHNYNYQGSA-N
XLogP2.79
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.79
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 75491320
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
CID 162957365
N-[(7R)-1,2,3-trimethoxy-10-[[(2R,3S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124906546
N-[(7R)-10-[[(2R,3S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxopentan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124862304
N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163048008
N-[1,2,3-trimethoxy-10-[[1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163091307
(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
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
N-[1,2,3-trimethoxy-10-[[3-methyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 163014970
N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-oxo-1-[(2S)-2-phenylmorpholin-4-yl]pentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 124879886
1-[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 162911947

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 110207607) is N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide 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)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is DPNKSVAIZKHWJU-CHNYNYQGSA-N. The full InChI is InChI=1S/C32H44N4O8S/c1-8-19(2)29(32(39)35-13-15-36(16-14-35)45(7,40)41)34-25-12-10-22-23(18-26(25)38)24(33-20(3)37)11-9-21-17-27(42-4)30(43-5)31(44-6)28(21)22/h10,12,17-19,24,29H,8-9,11,13-16H2,1-7H3,(H,33,37)(H,34,38)/t19-,24+,29+/m1/s1.
What are the key properties of N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 644.79 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-1,2,3-trimethoxy-10-[[(2S,3R)-3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 110207607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).