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

C36H42N6O7 — CID 127252840

IUPAC(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-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)Nc1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C36H42N6O7/c1-7-20(2)32(35(45)40-36-39-30(41-42-36)19-49-23-11-9-8-10-12-23)38-27-16-14-24-25(18-28(27)44)26(37-21(3)43)15-13-22-17-29(46-4)33(47-5)34(48-6)31(22)24/h8-12,14,16-18,20,26,32H,7,13,15,19H2,1-6H3,(H,37,43)(H,38,44)(H2,39,40,41,42,45)/t20-,26+,32+/m1/s1
InChIKeyVJZRKBGMEOELBV-YARCDQIQSA-N
MW670.77 g/mol
LogP5.03
Rot. Bonds13

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

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pentanamide (PubChem CID 127252840) has the molecular formula C36H42N6O7 and a molecular weight of 670.77 g/mol. Its IUPAC name is (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pentanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pentanamide
PubChem CID127252840
Molecular FormulaC36H42N6O7
Molecular Weight670.77 g/mol
Exact Mass670.31
IUPAC Name(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-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)Nc1n[nH]c(COc2ccccc2)n1
InChIInChI=1S/C36H42N6O7/c1-7-20(2)32(35(45)40-36-39-30(41-42-36)19-49-23-11-9-8-10-12-23)38-27-16-14-24-25(18-28(27)44)26(37-21(3)43)15-13-22-17-29(46-4)33(47-5)34(48-6)31(22)24/h8-12,14,16-18,20,26,32H,7,13,15,19H2,1-6H3,(H,37,43)(H,38,44)(H2,39,40,41,42,45)/t20-,26+,32+/m1/s1
InChIKeyVJZRKBGMEOELBV-YARCDQIQSA-N
XLogP5.03
TPSA165.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide
CID 137238290
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]-3-methylbutanamide
CID 110207057
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
(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
(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-[(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
(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
2-[(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 110209817
(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
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pentanamide
CID 163093156

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pentanamide?
The IUPAC name of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pentanamide (CID 127252840) is (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pentanamide.
What is the SMILES notation for (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pentanamide?
The canonical SMILES for (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-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)Nc1n[nH]c(COc2ccccc2)n1.
What is the InChIKey of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pentanamide?
The InChIKey is VJZRKBGMEOELBV-YARCDQIQSA-N. The full InChI is InChI=1S/C36H42N6O7/c1-7-20(2)32(35(45)40-36-39-30(41-42-36)19-49-23-11-9-8-10-12-23)38-27-16-14-24-25(18-28(27)44)26(37-21(3)43)15-13-22-17-29(46-4)33(47-5)34(48-6)31(22)24/h8-12,14,16-18,20,26,32H,7,13,15,19H2,1-6H3,(H,37,43)(H,38,44)(H2,39,40,41,42,45)/t20-,26+,32+/m1/s1.
What are the key properties of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pentanamide?
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pentanamide has a molecular weight of 670.77 g/mol, XLogP of 5.03, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]pentanamide is sourced from PubChem (CID 127252840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).