methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride

C28H33Cl2N5O4 — CID 140594586

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride (PubChem CID 140594586) has the molecular formula C28H33Cl2N5O4 and a molecular weight of 574.51 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
• PubChem CID: 140594586
• Molecular Formula: C28H33Cl2N5O4
• Molecular Weight: 574.51 g/mol
• Exact Mass: 573.19
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(C(=O)CN)cc3)cc2)c(Cl)[nH]1)C(C)C.Cl
• InChI: InChI=1S/C28H32ClN5O4.ClH/c1-16(2)23(32-28(37)38-3)27(36)34-14-4-5-21(34)26-31-24(25(29)33-26)20-12-8-18(9-13-20)17-6-10-19(11-7-17)22(35)15-30;/h6-13,16,21,23H,4-5,14-15,30H2,1-3H3,(H,31,33)(H,32,37);1H/t21-,23-;/m0./s1
• InChIKey: MGWXCUWOIYWBAG-IUQUCOCYSA-N
• XLogP: 5.00
• TPSA: 130.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride (CID 140594586) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccc(C(=O)CN)cc3)cc2)c(Cl)[nH]1)C(C)C.Cl.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?

The InChIKey is MGWXCUWOIYWBAG-IUQUCOCYSA-N. The full InChI is InChI=1S/C28H32ClN5O4.ClH/c1-16(2)23(32-28(37)38-3)27(36)34-14-4-5-21(34)26-31-24(25(29)33-26)20-12-8-18(9-13-20)17-6-10-19(11-7-17)22(35)15-30;/h6-13,16,21,23H,4-5,14-15,30H2,1-3H3,(H,31,33)(H,32,37);1H/t21-,23-;/m0./s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride has a molecular weight of 574.51 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-(2-aminoacetyl)phenyl]phenyl]-5-chloro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 140594586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).