1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen

C38H58N6O3S — CID 145397504

About 1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen

1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen (PubChem CID 145397504) has the molecular formula C38H58N6O3S and a molecular weight of 678.99 g/mol. Its IUPAC name is 1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen
• PubChem CID: 145397504
• Molecular Formula: C38H58N6O3S
• Molecular Weight: 678.99 g/mol
• Exact Mass: 678.43
• IUPAC Name: 1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen
• SMILES: CCC[C@@H](CC1(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccn(C)c5)cc4)C3)CC2)CN(CC)Cc2ccccc21)NC(=O)NC.[H][H].[H][H]
• InChI: InChI=1S/C38H54N6O3S.2H2/c1-5-9-32(40-37(45)39-3)22-38(28-42(6-2)26-30-10-7-8-11-36(30)38)31-16-20-43(21-17-31)23-29-24-44(25-29)33-12-14-34(15-13-33)48(46,47)35-18-19-41(4)27-35;;/h7-8,10-15,18-19,27,29,31-32H,5-6,9,16-17,20-26,28H2,1-4H3,(H2,39,40,45);2*1H/t32-,38?;;/m0../s1
• InChIKey: VGARFBPHIHKWIJ-BCWQJKENSA-N
• XLogP: 5.76
• TPSA: 89.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.99
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen?

The IUPAC name of 1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen (CID 145397504) is 1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen.

What is the SMILES notation for 1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen?

The canonical SMILES for 1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen is CCC[C@@H](CC1(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccn(C)c5)cc4)C3)CC2)CN(CC)Cc2ccccc21)NC(=O)NC.[H][H].[H][H].

What is the InChIKey of 1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen?

The InChIKey is VGARFBPHIHKWIJ-BCWQJKENSA-N. The full InChI is InChI=1S/C38H54N6O3S.2H2/c1-5-9-32(40-37(45)39-3)22-38(28-42(6-2)26-30-10-7-8-11-36(30)38)31-16-20-43(21-17-31)23-29-24-44(25-29)33-12-14-34(15-13-33)48(46,47)35-18-19-41(4)27-35;;/h7-8,10-15,18-19,27,29,31-32H,5-6,9,16-17,20-26,28H2,1-4H3,(H2,39,40,45);2*1H/t32-,38?;;/m0../s1.

What are the key properties of 1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen?

1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen has a molecular weight of 678.99 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[2-ethyl-4-[1-[[1-[4-(1-methylpyrrol-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1,3-dihydroisoquinolin-4-yl]pentan-2-yl]-3-methylurea;molecular hydrogen is sourced from PubChem (CID 145397504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).