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

C37H45N3O7 — CID 124879886

IUPACN-[(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
SMILESCC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCO[C@@H](c2ccccc2)C1
InChIInChI=1S/C37H45N3O7/c1-7-22(2)34(37(43)40-17-18-47-32(21-40)24-11-9-8-10-12-24)39-29-16-14-26-27(20-30(29)42)28(38-23(3)41)15-13-25-19-31(44-4)35(45-5)36(46-6)33(25)26/h8-12,14,16,19-20,22,28,32,34H,7,13,15,17-18,21H2,1-6H3,(H,38,41)(H,39,42)/t22-,28+,32-,34+/m1/s1
InChIKeyXCQIVKIATBBJIO-AXJCQDJXSA-N
MW643.78 g/mol
LogP5.29
Rot. Bonds10

About 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

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 (PubChem CID 124879886) has the molecular formula C37H45N3O7 and a molecular weight of 643.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID124879886
Molecular FormulaC37H45N3O7
Molecular Weight643.78 g/mol
Exact Mass643.33
IUPAC NameN-[(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
SMILESCC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCO[C@@H](c2ccccc2)C1
InChIInChI=1S/C37H45N3O7/c1-7-22(2)34(37(43)40-17-18-47-32(21-40)24-11-9-8-10-12-24)39-29-16-14-26-27(20-30(29)42)28(38-23(3)41)15-13-25-19-31(44-4)35(45-5)36(46-6)33(25)26/h8-12,14,16,19-20,22,28,32,34H,7,13,15,17-18,21H2,1-6H3,(H,38,41)(H,39,42)/t22-,28+,32-,34+/m1/s1
InChIKeyXCQIVKIATBBJIO-AXJCQDJXSA-N
XLogP5.29
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.78
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
(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
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
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-benzyl-3-methylpentanamide
CID 162919435
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-[(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
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-[[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
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide
CID 163092806
1-[(2S)-2-[[(7S)-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 110207849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)N1CCO[C@@H](c2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is XCQIVKIATBBJIO-AXJCQDJXSA-N. The full InChI is InChI=1S/C37H45N3O7/c1-7-22(2)34(37(43)40-17-18-47-32(21-40)24-11-9-8-10-12-24)39-29-16-14-26-27(20-30(29)42)28(38-23(3)41)15-13-25-19-31(44-4)35(45-5)36(46-6)33(25)26/h8-12,14,16,19-20,22,28,32,34H,7,13,15,17-18,21H2,1-6H3,(H,38,41)(H,39,42)/t22-,28+,32-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 643.78 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124879886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).