[4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide

C52H74N7O8Si- — CID 163990393

About [4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide

[4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide (PubChem CID 163990393) has the molecular formula C52H74N7O8Si- and a molecular weight of 953.29 g/mol. Its IUPAC name is [4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide.

Molecular Properties

• Compound Name: [4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide
• PubChem CID: 163990393
• Molecular Formula: C52H74N7O8Si-
• Molecular Weight: 953.29 g/mol
• Exact Mass: 952.54
• IUPAC Name: [4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide
• SMILES: CC[SiH-](CC)(CC)c1ccc(N2[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)CC[C@@H]2c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)cc1
• InChI: InChI=1S/C52H74N7O8Si/c1-10-68(11-2,12-3)40-27-25-39(26-28-40)59-41(35-17-21-37(22-18-35)53-47(60)43-15-13-31-57(43)49(62)45(33(4)5)55-51(64)66-8)29-30-42(59)36-19-23-38(24-20-36)54-48(61)44-16-14-32-58(44)50(63)46(34(6)7)56-52(65)67-9/h17-28,33-34,41-46,68H,10-16,29-32H2,1-9H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)/q-1/t41-,42-,43+,44+,45+,46+/m1/s1
• InChIKey: UACGRDZCBXJXFF-WSXNHISWSA-N
• XLogP: 7.84
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.29
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide?

The IUPAC name of [4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide (CID 163990393) is [4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide.

What is the SMILES notation for [4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide?

The canonical SMILES for [4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide is CC[SiH-](CC)(CC)c1ccc(N2[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)CC[C@@H]2c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)cc1.

What is the InChIKey of [4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide?

The InChIKey is UACGRDZCBXJXFF-WSXNHISWSA-N. The full InChI is InChI=1S/C52H74N7O8Si/c1-10-68(11-2,12-3)40-27-25-39(26-28-40)59-41(35-17-21-37(22-18-35)53-47(60)43-15-13-31-57(43)49(62)45(33(4)5)55-51(64)66-8)29-30-42(59)36-19-23-38(24-20-36)54-48(61)44-16-14-32-58(44)50(63)46(34(6)7)56-52(65)67-9/h17-28,33-34,41-46,68H,10-16,29-32H2,1-9H3,(H,53,60)(H,54,61)(H,55,64)(H,56,65)/q-1/t41-,42-,43+,44+,45+,46+/m1/s1.

What are the key properties of [4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide?

[4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide has a molecular weight of 953.29 g/mol, XLogP of 7.84, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide is sourced from PubChem (CID 163990393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).