(4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide

C40H51N5O10 — CID 169122567

About (4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide

(4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide (PubChem CID 169122567) has the molecular formula C40H51N5O10 and a molecular weight of 761.87 g/mol. Its IUPAC name is (4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide
• PubChem CID: 169122567
• Molecular Formula: C40H51N5O10
• Molecular Weight: 761.87 g/mol
• Exact Mass: 761.36
• IUPAC Name: (4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide
• SMILES: CC(C)O[C@@H]1CC(C(=O)NC(CC2CCNC2=O)C(=O)C(=O)c2ncc(-c3ccccc3)o2)N(C(=O)[C@@H](NC(=O)C2C3COC4OC[C@@H]2C4C3)C(C)(C)C)C1
• InChI: InChI=1S/C40H51N5O10/c1-20(2)54-24-15-28(45(17-24)38(51)33(40(3,4)5)44-36(50)30-23-13-25-26(30)19-53-39(25)52-18-23)35(49)43-27(14-22-11-12-41-34(22)48)31(46)32(47)37-42-16-29(55-37)21-9-7-6-8-10-21/h6-10,16,20,22-28,30,33,39H,11-15,17-19H2,1-5H3,(H,41,48)(H,43,49)(H,44,50)/t22?,23?,24-,25?,26-,27?,28?,30?,33-,39?/m1/s1
• InChIKey: JQJSOUPGSICDAA-RCOGKECMSA-N
• XLogP: 2.28
• TPSA: 195.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.87
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide (CID 169122567) is (4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide is CC(C)O[C@@H]1CC(C(=O)NC(CC2CCNC2=O)C(=O)C(=O)c2ncc(-c3ccccc3)o2)N(C(=O)[C@@H](NC(=O)C2C3COC4OC[C@@H]2C4C3)C(C)(C)C)C1.

What is the InChIKey of (4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide?

The InChIKey is JQJSOUPGSICDAA-RCOGKECMSA-N. The full InChI is InChI=1S/C40H51N5O10/c1-20(2)54-24-15-28(45(17-24)38(51)33(40(3,4)5)44-36(50)30-23-13-25-26(30)19-53-39(25)52-18-23)35(49)43-27(14-22-11-12-41-34(22)48)31(46)32(47)37-42-16-29(55-37)21-9-7-6-8-10-21/h6-10,16,20,22-28,30,33,39H,11-15,17-19H2,1-5H3,(H,41,48)(H,43,49)(H,44,50)/t22?,23?,24-,25?,26-,27?,28?,30?,33-,39?/m1/s1.

What are the key properties of (4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide?

(4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide has a molecular weight of 761.87 g/mol, XLogP of 2.28, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-2-[[(7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopyrrolidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169122567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).