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

C41H53N5O10 — CID 172548433

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

(2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide (PubChem CID 172548433) has the molecular formula C41H53N5O10 and a molecular weight of 775.90 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide
• PubChem CID: 172548433
• Molecular Formula: C41H53N5O10
• Molecular Weight: 775.90 g/mol
• Exact Mass: 775.38
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-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]1C[C@@H](C(=O)NC(CC2CCCNC2=O)C(=O)C(=O)c2ncc(-c3ccccc3)o2)N(C(=O)[C@@H](NC(=O)C2C3CO[C@@H]4OC[C@@H]2C4C3)C(C)(C)C)C1
• InChI: InChI=1S/C41H53N5O10/c1-21(2)55-25-16-29(46(18-25)39(52)34(41(3,4)5)45-37(51)31-24-14-26-27(31)20-54-40(26)53-19-24)36(50)44-28(15-23-12-9-13-42-35(23)49)32(47)33(48)38-43-17-30(56-38)22-10-7-6-8-11-22/h6-8,10-11,17,21,23-29,31,34,40H,9,12-16,18-20H2,1-5H3,(H,42,49)(H,44,50)(H,45,51)/t23?,24?,25-,26?,27-,28?,29+,31?,34-,40-/m1/s1
• InChIKey: NPPSJKXQFZVYSH-NQVZPMPLSA-N
• XLogP: 2.67
• TPSA: 195.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.90
LogP ≤ 5	2.67
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 (2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide (CID 172548433) is (2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-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 (2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-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]1C[C@@H](C(=O)NC(CC2CCCNC2=O)C(=O)C(=O)c2ncc(-c3ccccc3)o2)N(C(=O)[C@@H](NC(=O)C2C3CO[C@@H]4OC[C@@H]2C4C3)C(C)(C)C)C1.

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

The InChIKey is NPPSJKXQFZVYSH-NQVZPMPLSA-N. The full InChI is InChI=1S/C41H53N5O10/c1-21(2)55-25-16-29(46(18-25)39(52)34(41(3,4)5)45-37(51)31-24-14-26-27(31)20-54-40(26)53-19-24)36(50)44-28(15-23-12-9-13-42-35(23)49)32(47)33(48)38-43-17-30(56-38)22-10-7-6-8-11-22/h6-8,10-11,17,21,23-29,31,34,40H,9,12-16,18-20H2,1-5H3,(H,42,49)(H,44,50)(H,45,51)/t23?,24?,25-,26?,27-,28?,29+,31?,34-,40-/m1/s1.

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

(2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide has a molecular weight of 775.90 g/mol, XLogP of 2.67, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[(4R,7R)-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]amino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butan-2-yl]-4-propan-2-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 172548433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).