(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid

C110H124Cl2N14O31 — CID 158628455

About (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid

(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid (PubChem CID 158628455) has the molecular formula C110H124Cl2N14O31 and a molecular weight of 2209.17 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
• PubChem CID: 158628455
• Molecular Formula: C110H124Cl2N14O31
• Molecular Weight: 2209.17 g/mol
• Exact Mass: 2206.79
• IUPAC Name: (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
• SMILES: CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(C)=O)C(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4ccccc4)CN3C(=O)[C@@H](NC(C)=O)C(C)C)oc12.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4ccccc4)CN3C(C)=O)oc12
• InChI: InChI=1S/C31H32Cl2N4O8.C30H34N4O9.C25H25N3O8.C24H33N3O6/c1-16(2)27(35-17(3)38)31(43)37-15-19(44-18-8-5-4-6-9-18)12-23(37)29(42)36-22(13-25(39)40)28(41)30-34-14-24(45-30)26-20(32)10-7-11-21(26)33;1-16(2)25(31-17(3)35)30(40)34-15-19(42-18-9-6-5-7-10-18)13-22(34)28(39)32-21(14-24(36)37)26(38)29-33-20-11-8-12-23(41-4)27(20)43-29;1-14(29)28-13-16(35-15-7-4-3-5-8-15)11-19(28)24(33)26-18(12-21(30)31)22(32)25-27-17-9-6-10-20(34-2)23(17)36-25;1-15(2)22(25-17(4)30)24(32)27-12-20(33-14-18-8-6-5-7-9-18)11-21(27)23(31)26-19(13-28)10-16(3)29/h4-11,14,16,19,22-23,27H,12-13,15H2,1-3H3,(H,35,38)(H,36,42)(H,39,40);5-12,16,19,21-22,25H,13-15H2,1-4H3,(H,31,35)(H,32,39)(H,36,37);3-10,16,18-19H,11-13H2,1-2H3,(H,26,33)(H,30,31);5-9,13,15,19-22H,10-12,14H2,1-4H3,(H,25,30)(H,26,31)/t19-,22+,23+,27+;19-,21+,22+,25+;16-,18+,19+;19-,20+,21-,22-/m1110/s1
• InChIKey: HYWSXAZEZJZQTM-ZFSVNXKXSA-N
• XLogP: 9.23
• TPSA: 615.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2209.17
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid?

The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid (CID 158628455) is (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid?

The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid is CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(C)=O)C(C)C.CC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4ccccc4)CN3C(=O)[C@@H](NC(C)=O)C(C)C)oc12.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4ccccc4)CN3C(C)=O)oc12.

What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid?

The InChIKey is HYWSXAZEZJZQTM-ZFSVNXKXSA-N. The full InChI is InChI=1S/C31H32Cl2N4O8.C30H34N4O9.C25H25N3O8.C24H33N3O6/c1-16(2)27(35-17(3)38)31(43)37-15-19(44-18-8-5-4-6-9-18)12-23(37)29(42)36-22(13-25(39)40)28(41)30-34-14-24(45-30)26-20(32)10-7-11-21(26)33;1-16(2)25(31-17(3)35)30(40)34-15-19(42-18-9-6-5-7-10-18)13-22(34)28(39)32-21(14-24(36)37)26(38)29-33-20-11-8-12-23(41-4)27(20)43-29;1-14(29)28-13-16(35-15-7-4-3-5-8-15)11-19(28)24(33)26-18(12-21(30)31)22(32)25-27-17-9-6-10-20(34-2)23(17)36-25;1-15(2)22(25-17(4)30)24(32)27-12-20(33-14-18-8-6-5-7-9-18)11-21(27)23(31)26-19(13-28)10-16(3)29/h4-11,14,16,19,22-23,27H,12-13,15H2,1-3H3,(H,35,38)(H,36,42)(H,39,40);5-12,16,19,21-22,25H,13-15H2,1-4H3,(H,31,35)(H,32,39)(H,36,37);3-10,16,18-19H,11-13H2,1-2H3,(H,26,33)(H,30,31);5-9,13,15,19-22H,10-12,14H2,1-4H3,(H,25,30)(H,26,31)/t19-,22+,23+,27+;19-,21+,22+,25+;16-,18+,19+;19-,20+,21-,22-/m1110/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid?

(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid has a molecular weight of 2209.17 g/mol, XLogP of 9.23, 44 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[(2S)-1,4-dioxopentan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-acetyl-4-phenoxypyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 158628455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).