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

C40H52N4O9S — CID 75491136

IUPACN-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1ccc(CN2CCN(C(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)c(OC)c1OC
InChIInChI=1S/C40H52N4O9S/c1-24(45)41-29-12-9-25-21-34(49-3)38(52-6)39(53-7)35(25)27-11-13-30(32(46)22-28(27)29)42-31(15-20-54-8)40(47)44-18-16-43(17-19-44)23-26-10-14-33(48-2)37(51-5)36(26)50-4/h10-11,13-14,21-22,29,31H,9,12,15-20,23H2,1-8H3,(H,41,45)(H,42,46)/t29-,31-/m0/s1
InChIKeyKPEAEJPEKSZSBI-SMCANUKXSA-N
MW764.94 g/mol
LogP4.77
Rot. Bonds15

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

N-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 75491136) has the molecular formula C40H52N4O9S and a molecular weight of 764.94 g/mol. Its IUPAC name is N-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-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)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID75491136
Molecular FormulaC40H52N4O9S
Molecular Weight764.94 g/mol
Exact Mass764.35
IUPAC NameN-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCOc1ccc(CN2CCN(C(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)c(OC)c1OC
InChIInChI=1S/C40H52N4O9S/c1-24(45)41-29-12-9-25-21-34(49-3)38(52-6)39(53-7)35(25)27-11-13-30(32(46)22-28(27)29)42-31(15-20-54-8)40(47)44-18-16-43(17-19-44)23-26-10-14-33(48-2)37(51-5)36(26)50-4/h10-11,13-14,21-22,29,31H,9,12,15-20,23H2,1-8H3,(H,41,45)(H,42,46)/t29-,31-/m0/s1
InChIKeyKPEAEJPEKSZSBI-SMCANUKXSA-N
XLogP4.77
TPSA137.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.94
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-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)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 75491136) is N-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-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)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-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)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1ccc(CN2CCN(C(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)c(OC)c1OC.
What is the InChIKey of N-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is KPEAEJPEKSZSBI-SMCANUKXSA-N. The full InChI is InChI=1S/C40H52N4O9S/c1-24(45)41-29-12-9-25-21-34(49-3)38(52-6)39(53-7)35(25)27-11-13-30(32(46)22-28(27)29)42-31(15-20-54-8)40(47)44-18-16-43(17-19-44)23-26-10-14-33(48-2)37(51-5)36(26)50-4/h10-11,13-14,21-22,29,31H,9,12,15-20,23H2,1-8H3,(H,41,45)(H,42,46)/t29-,31-/m0/s1.
What are the key properties of N-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 764.94 g/mol, XLogP of 4.77, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-1,2,3-trimethoxy-10-[[(2S)-4-methylsulfanyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 75491136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).