(2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide

C95H107FN12O10 — CID 163956623

About (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide

(2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (PubChem CID 163956623) has the molecular formula C95H107FN12O10 and a molecular weight of 1595.97 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
• PubChem CID: 163956623
• Molecular Formula: C95H107FN12O10
• Molecular Weight: 1595.97 g/mol
• Exact Mass: 1594.82
• IUPAC Name: (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
• SMILES: C[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CC1)c1ncc(Cc2ccccc2)[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)Cc1nc2ccccc2o1)C1=NC=C(c2ccccc2F)C1.Cc1cc(C(=O)C[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)C2=NC=C(Cc3ccccc3)C2)no1
• InChI: InChI=1S/C34H33FN4O3.C33H36N4O4.C28H38N4O3/c1-22(29-18-25(21-36-29)26-12-5-6-13-27(26)35)37-34(41)24(19-32-38-28-14-7-8-16-31(28)42-32)20-33(40)39-17-9-15-30(39)23-10-3-2-4-11-23;1-22-16-29(36-41-22)31(38)19-27(20-32(39)37-15-9-14-30(37)26-12-7-4-8-13-26)33(40)35-23(2)28-18-25(21-34-28)17-24-10-5-3-6-11-24;1-19(28-29-18-23(30-28)15-21-9-4-3-5-10-21)14-25(33)24(31-26(34)16-22-11-12-22)17-27(35)32-13-7-6-8-20(32)2/h2-8,10-14,16,21-22,24,30H,9,15,17-20H2,1H3,(H,37,41);3-8,10-13,16,21,23,27,30H,9,14-15,17-20H2,1-2H3,(H,35,40);3-5,9-10,18-20,22,24H,6-8,11-17H2,1-2H3,(H,29,30)(H,31,34)/t22-,24-,30+;23-,27-,30+;19-,20+,24+/m001/s1
• InChIKey: SDXNUVVVWAGZQU-DWCCUSHNSA-N
• XLogP: 15.81
• TPSA: 287.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1595.97
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?

The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (CID 163956623) is (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.

What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?

The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is C[C@H](CC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CC1)c1ncc(Cc2ccccc2)[nH]1.C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)Cc1nc2ccccc2o1)C1=NC=C(c2ccccc2F)C1.Cc1cc(C(=O)C[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)C2=NC=C(Cc3ccccc3)C2)no1.

What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?

The InChIKey is SDXNUVVVWAGZQU-DWCCUSHNSA-N. The full InChI is InChI=1S/C34H33FN4O3.C33H36N4O4.C28H38N4O3/c1-22(29-18-25(21-36-29)26-12-5-6-13-27(26)35)37-34(41)24(19-32-38-28-14-7-8-16-31(28)42-32)20-33(40)39-17-9-15-30(39)23-10-3-2-4-11-23;1-22-16-29(36-41-22)31(38)19-27(20-32(39)37-15-9-14-30(37)26-12-7-4-8-13-26)33(40)35-23(2)28-18-25(21-34-28)17-24-10-5-3-6-11-24;1-19(28-29-18-23(30-28)15-21-9-4-3-5-10-21)14-25(33)24(31-26(34)16-22-11-12-22)17-27(35)32-13-7-6-8-20(32)2/h2-8,10-14,16,21-22,24,30H,9,15,17-20H2,1H3,(H,37,41);3-8,10-13,16,21,23,27,30H,9,14-15,17-20H2,1-2H3,(H,35,40);3-5,9-10,18-20,22,24H,6-8,11-17H2,1-2H3,(H,29,30)(H,31,34)/t22-,24-,30+;23-,27-,30+;19-,20+,24+/m001/s1.

What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?

(2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide has a molecular weight of 1595.97 g/mol, XLogP of 15.81, 31 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[4-(2-fluorophenyl)-3H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide;N-[(3S,6R)-6-(5-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxoheptan-3-yl]-2-cyclopropylacetamide;(2S)-N-[(1S)-1-(4-benzyl-3H-pyrrol-2-yl)ethyl]-2-[2-(5-methyl-1,2-oxazol-3-yl)-2-oxoethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is sourced from PubChem (CID 163956623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).