methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate

C29H41ClN6O5S — CID 130216669

About methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate

methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 130216669) has the molecular formula C29H41ClN6O5S and a molecular weight of 621.20 g/mol. Its IUPAC name is methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
• PubChem CID: 130216669
• Molecular Formula: C29H41ClN6O5S
• Molecular Weight: 621.20 g/mol
• Exact Mass: 620.25
• IUPAC Name: methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2nc(C3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3C(=O)C3CCC(CN)CC3)[nH]c2Cl)cc1
• InChI: InChI=1S/C29H41ClN6O5S/c1-41-29(38)32-23-9-7-20(8-10-23)25-26(30)34-27(33-25)24-15-22(19-11-13-35(14-12-19)42(2,39)40)17-36(24)28(37)21-5-3-18(16-31)4-6-21/h7-10,18-19,21-22,24H,3-6,11-17,31H2,1-2H3,(H,32,38)(H,33,34)/t18?,21?,22-,24?/m0/s1
• InChIKey: SFHOTXRQRGQBBC-BWGSJYSZSA-N
• XLogP: 4.23
• TPSA: 150.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.20
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate (CID 130216669) is methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc(C3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3C(=O)C3CCC(CN)CC3)[nH]c2Cl)cc1.

What is the InChIKey of methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?

The InChIKey is SFHOTXRQRGQBBC-BWGSJYSZSA-N. The full InChI is InChI=1S/C29H41ClN6O5S/c1-41-29(38)32-23-9-7-20(8-10-23)25-26(30)34-27(33-25)24-15-22(19-11-13-35(14-12-19)42(2,39)40)17-36(24)28(37)21-5-3-18(16-31)4-6-21/h7-10,18-19,21-22,24H,3-6,11-17,31H2,1-2H3,(H,32,38)(H,33,34)/t18?,21?,22-,24?/m0/s1.

What are the key properties of methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate?

methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 621.20 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 130216669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).