(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-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide

C38H43N5O7 — CID 127252796

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-[4-(1-methylimidazole-2-carbonyl)phenyl]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)Nc1ccc(C(=O)c2nccn2C)cc1
InChIInChI=1S/C38H43N5O7/c1-8-21(2)33(38(47)41-25-12-9-23(10-13-25)34(46)37-39-17-18-43(37)4)42-29-16-14-26-27(20-30(29)45)28(40-22(3)44)15-11-24-19-31(48-5)35(49-6)36(50-7)32(24)26/h9-10,12-14,16-21,28,33H,8,11,15H2,1-7H3,(H,40,44)(H,41,47)(H,42,45)/t21-,28+,33+/m1/s1
InChIKeyUHCHCRNWDQPBAG-VGASRGCDSA-N
MW681.79 g/mol
LogP5.29
Rot. Bonds12

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-[4-(1-methylimidazole-2-carbonyl)phenyl]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-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide (PubChem CID 127252796) has the molecular formula C38H43N5O7 and a molecular weight of 681.79 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-[4-(1-methylimidazole-2-carbonyl)phenyl]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-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
PubChem CID127252796
Molecular FormulaC38H43N5O7
Molecular Weight681.79 g/mol
Exact Mass681.32
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-[4-(1-methylimidazole-2-carbonyl)phenyl]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)Nc1ccc(C(=O)c2nccn2C)cc1
InChIInChI=1S/C38H43N5O7/c1-8-21(2)33(38(47)41-25-12-9-23(10-13-25)34(46)37-39-17-18-43(37)4)42-29-16-14-26-27(20-30(29)45)28(40-22(3)44)15-11-24-19-31(48-5)35(49-6)36(50-7)32(24)26/h9-10,12-14,16-21,28,33H,8,11,15H2,1-7H3,(H,40,44)(H,41,47)(H,42,45)/t21-,28+,33+/m1/s1
InChIKeyUHCHCRNWDQPBAG-VGASRGCDSA-N
XLogP5.29
TPSA149.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 55.29
H-Bond Donors ≤ 53
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-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide with MolForge

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Related Compounds

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
CID 163092826
(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
(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-[4-methoxy-3-(2H-tetrazol-5-yl)phenyl]-3-methylpentanamide
CID 163083985
(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-(2-pyrazol-1-ylethyl)pentanamide
CID 110207041
(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-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide
CID 163092806
(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-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]pentanamide
CID 126417603
methyl 4-[[(2S,3S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanoyl]amino]butanoate
CID 110207304
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

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-[4-(1-methylimidazole-2-carbonyl)phenyl]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-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide (CID 127252796) 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-[4-(1-methylimidazole-2-carbonyl)phenyl]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-[4-(1-methylimidazole-2-carbonyl)phenyl]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-[4-(1-methylimidazole-2-carbonyl)phenyl]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)Nc1ccc(C(=O)c2nccn2C)cc1.
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-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide?
The InChIKey is UHCHCRNWDQPBAG-VGASRGCDSA-N. The full InChI is InChI=1S/C38H43N5O7/c1-8-21(2)33(38(47)41-25-12-9-23(10-13-25)34(46)37-39-17-18-43(37)4)42-29-16-14-26-27(20-30(29)45)28(40-22(3)44)15-11-24-19-31(48-5)35(49-6)36(50-7)32(24)26/h9-10,12-14,16-21,28,33H,8,11,15H2,1-7H3,(H,40,44)(H,41,47)(H,42,45)/t21-,28+,33+/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-[4-(1-methylimidazole-2-carbonyl)phenyl]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-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide has a molecular weight of 681.79 g/mol, XLogP of 5.29, 12 rotatable bonds, 3 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-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide is sourced from PubChem (CID 127252796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).