N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide

C42H46Cl2N6O7S — CID 158341517

About N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide

N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide (PubChem CID 158341517) has the molecular formula C42H46Cl2N6O7S and a molecular weight of 849.84 g/mol. Its IUPAC name is N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide
• PubChem CID: 158341517
• Molecular Formula: C42H46Cl2N6O7S
• Molecular Weight: 849.84 g/mol
• Exact Mass: 848.25
• IUPAC Name: N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide
• SMILES: COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC(C(=O)N=S(C)(=O)NC(C)=O)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)C1
• InChI: InChI=1S/C42H46Cl2N6O7S/c1-24(51)48-58(4,54)49-39(53)28-22-50(23-28)21-27-18-35(43)42(47-41(27)56-3)57-37-16-14-31-30(7-5-8-32(31)37)33-9-6-10-34(38(33)44)36-15-12-26(40(46-36)55-2)20-45-19-25-11-13-29(52)17-25/h5-10,12,15,18,25,28,37,45H,11,13-14,16-17,19-23H2,1-4H3,(H,48,49,51,53,54)/t25-,37+,58?/m1/s1
• InChIKey: GRFJFFJOJHLCMQ-KLDSLXMESA-N
• XLogP: 6.77
• TPSA: 161.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.84
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide?

The IUPAC name of N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide (CID 158341517) is N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide.

What is the SMILES notation for N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide?

The canonical SMILES for N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(CN4CC(C(=O)N=S(C)(=O)NC(C)=O)C4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)C1.

What is the InChIKey of N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide?

The InChIKey is GRFJFFJOJHLCMQ-KLDSLXMESA-N. The full InChI is InChI=1S/C42H46Cl2N6O7S/c1-24(51)48-58(4,54)49-39(53)28-22-50(23-28)21-27-18-35(43)42(47-41(27)56-3)57-37-16-14-31-30(7-5-8-32(31)37)33-9-6-10-34(38(33)44)36-15-12-26(40(46-36)55-2)20-45-19-25-11-13-29(52)17-25/h5-10,12,15,18,25,28,37,45H,11,13-14,16-17,19-23H2,1-4H3,(H,48,49,51,53,54)/t25-,37+,58?/m1/s1.

What are the key properties of N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide?

N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide has a molecular weight of 849.84 g/mol, XLogP of 6.77, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(acetamido-methyl-oxo-λ6-sulfanylidene)-1-[[5-chloro-6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methyl]azetidine-3-carboxamide is sourced from PubChem (CID 158341517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).