methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C35H48N6O5 — CID 58516262

About methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58516262) has the molecular formula C35H48N6O5 and a molecular weight of 632.81 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 58516262
• Molecular Formula: C35H48N6O5
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.37
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(C#CC#Cc2cnc([C@@H]3CCCN3C(C)[C@@H](NC(=O)OC)C(C)C)[nH]2)C1)C(C)C
• InChI: InChI=1S/C35H48N6O5/c1-22(2)27(19-31(42)45-6)34(43)41-17-10-14-29(41)28-18-25(20-36-28)12-8-9-13-26-21-37-33(38-26)30-15-11-16-40(30)24(5)32(23(3)4)39-35(44)46-7/h20-24,27,29-30,32H,10-11,14-19H2,1-7H3,(H,37,38)(H,39,44)/t24?,27-,29-,30-,32-/m0/s1
• InChIKey: FVJLRNFWAKWZCK-KABDFLNLSA-N
• XLogP: 4.23
• TPSA: 129.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 58516262) is methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(C#CC#Cc2cnc([C@@H]3CCCN3C(C)[C@@H](NC(=O)OC)C(C)C)[nH]2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is FVJLRNFWAKWZCK-KABDFLNLSA-N. The full InChI is InChI=1S/C35H48N6O5/c1-22(2)27(19-31(42)45-6)34(43)41-17-10-14-29(41)28-18-25(20-36-28)12-8-9-13-26-21-37-33(38-26)30-15-11-16-40(30)24(5)32(23(3)4)39-35(44)46-7/h20-24,27,29-30,32H,10-11,14-19H2,1-7H3,(H,37,38)(H,39,44)/t24?,27-,29-,30-,32-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 632.81 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-methylpentan-2-yl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58516262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).