N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

C49H45ClF5N5O4 — CID 144743672

About N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 144743672) has the molecular formula C49H45ClF5N5O4 and a molecular weight of 898.37 g/mol. Its IUPAC name is N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 144743672
• Molecular Formula: C49H45ClF5N5O4
• Molecular Weight: 898.37 g/mol
• Exact Mass: 897.31
• IUPAC Name: N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: Cc1cc(F)c2c(c1)[C@H](N(C(=O)C1CCCC(c3ccc([C@H](C(N)=O)N(C(=O)c4ccc(C(F)(F)F)nc4)[C@@H]4CCc5c(F)cc(Cl)cc54)cc3)C1)[C@@H](C(N)=O)c1ccccc1)CC2
• InChI: InChI=1S/C49H45ClF5N5O4/c1-26-20-36-34(38(51)21-26)15-17-40(36)59(43(45(56)61)28-6-3-2-4-7-28)47(63)31-9-5-8-30(22-31)27-10-12-29(13-11-27)44(46(57)62)60(41-18-16-35-37(41)23-33(50)24-39(35)52)48(64)32-14-19-42(58-25-32)49(53,54)55/h2-4,6-7,10-14,19-21,23-25,30-31,40-41,43-44H,5,8-9,15-18,22H2,1H3,(H2,56,61)(H2,57,62)/t30?,31?,40-,41-,43-,44-/m1/s1
• InChIKey: JHYDFCOWNKWKAT-PBGNGIKYSA-N
• XLogP: 9.71
• TPSA: 139.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.37
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 144743672) is N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1cc(F)c2c(c1)[C@H](N(C(=O)C1CCCC(c3ccc([C@H](C(N)=O)N(C(=O)c4ccc(C(F)(F)F)nc4)[C@@H]4CCc5c(F)cc(Cl)cc54)cc3)C1)[C@@H](C(N)=O)c1ccccc1)CC2.

What is the InChIKey of N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is JHYDFCOWNKWKAT-PBGNGIKYSA-N. The full InChI is InChI=1S/C49H45ClF5N5O4/c1-26-20-36-34(38(51)21-26)15-17-40(36)59(43(45(56)61)28-6-3-2-4-7-28)47(63)31-9-5-8-30(22-31)27-10-12-29(13-11-27)44(46(57)62)60(41-18-16-35-37(41)23-33(50)24-39(35)52)48(64)32-14-19-42(58-25-32)49(53,54)55/h2-4,6-7,10-14,19-21,23-25,30-31,40-41,43-44H,5,8-9,15-18,22H2,1H3,(H2,56,61)(H2,57,62)/t30?,31?,40-,41-,43-,44-/m1/s1.

What are the key properties of N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?

N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 898.37 g/mol, XLogP of 9.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-amino-1-[4-[3-[[(1R)-2-amino-2-oxo-1-phenylethyl]-[(1R)-4-fluoro-6-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]cyclohexyl]phenyl]-2-oxoethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 144743672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).