(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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-yl]pentanamide

C40H50N6O7 — CID 127253367

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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-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)Nc1ccc2c(c1)nc(CN1CCOCC1)n2C
InChIInChI=1S/C40H50N6O7/c1-8-23(2)37(40(49)42-26-10-14-32-31(20-26)43-35(45(32)4)22-46-15-17-53-18-16-46)44-30-13-11-27-28(21-33(30)48)29(41-24(3)47)12-9-25-19-34(50-5)38(51-6)39(52-7)36(25)27/h10-11,13-14,19-21,23,29,37H,8-9,12,15-18,22H2,1-7H3,(H,41,47)(H,42,49)(H,44,48)/t23-,29+,37+/m1/s1
InChIKeyYFQNUKVCEYVQBP-NKRKTXRJSA-N
MW726.88 g/mol
LogP5.05
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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-yl]pentanamide (PubChem CID 127253367) has the molecular formula C40H50N6O7 and a molecular weight of 726.88 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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-yl]pentanamide
PubChem CID127253367
Molecular FormulaC40H50N6O7
Molecular Weight726.88 g/mol
Exact Mass726.37
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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-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)Nc1ccc2c(c1)nc(CN1CCOCC1)n2C
InChIInChI=1S/C40H50N6O7/c1-8-23(2)37(40(49)42-26-10-14-32-31(20-26)43-35(45(32)4)22-46-15-17-53-18-16-46)44-30-13-11-27-28(21-33(30)48)29(41-24(3)47)12-9-25-19-34(50-5)38(51-6)39(52-7)36(25)27/h10-11,13-14,19-21,23,29,37H,8-9,12,15-18,22H2,1-7H3,(H,41,47)(H,42,49)(H,44,48)/t23-,29+,37+/m1/s1
InChIKeyYFQNUKVCEYVQBP-NKRKTXRJSA-N
XLogP5.05
TPSA145.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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]-N-[4-methoxy-3-(morpholine-4-carbonyl)phenyl]-3-methylpentanamide
CID 163092806
(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
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
(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-(oxan-4-ylmethyl)pentanamide
CID 75491328
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)-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
(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
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-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-methylpentanoic acid
CID 71827396
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

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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-yl]pentanamide (CID 127253367) 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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-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)Nc1ccc2c(c1)nc(CN1CCOCC1)n2C.
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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-yl]pentanamide?
The InChIKey is YFQNUKVCEYVQBP-NKRKTXRJSA-N. The full InChI is InChI=1S/C40H50N6O7/c1-8-23(2)37(40(49)42-26-10-14-32-31(20-26)43-35(45(32)4)22-46-15-17-53-18-16-46)44-30-13-11-27-28(21-33(30)48)29(41-24(3)47)12-9-25-19-34(50-5)38(51-6)39(52-7)36(25)27/h10-11,13-14,19-21,23,29,37H,8-9,12,15-18,22H2,1-7H3,(H,41,47)(H,42,49)(H,44,48)/t23-,29+,37+/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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-yl]pentanamide has a molecular weight of 726.88 g/mol, XLogP of 5.05, 12 rotatable bonds, 3 hydrogen bond donors, and 11 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-[1-methyl-2-(morpholin-4-ylmethyl)benzimidazol-5-yl]pentanamide is sourced from PubChem (CID 127253367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).