[4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C46H62IN11O12 — CID 176999211

About [4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

[4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 176999211) has the molecular formula C46H62IN11O12 and a molecular weight of 1087.97 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 176999211
• Molecular Formula: C46H62IN11O12
• Molecular Weight: 1087.97 g/mol
• Exact Mass: 1087.36
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)=C(C)C(C)(I)C1CC(=O)N(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@@H]3[C@@H](O)[C@H](O)[C@@H](Nc4ncnc5nc[nH]c45)O[C@H]3CO)cc2)C(C)C)C1=O
• InChI: InChI=1S/C46H62IN11O12/c1-22(2)24(5)46(7,47)28-17-32(61)58(44(28)67)16-14-31(60)54-33(23(3)4)42(66)52-25(6)40(64)53-27-12-10-26(11-13-27)19-69-45(68)57-15-8-9-29(57)41(65)55-34-30(18-59)70-43(37(63)36(34)62)56-39-35-38(49-20-48-35)50-21-51-39/h10-13,20-21,23,25,28-30,33-34,36-37,43,59,62-63H,8-9,14-19H2,1-7H3,(H,52,66)(H,53,64)(H,54,60)(H,55,65)(H2,48,49,50,51,56)/t25-,28?,29-,30-,33-,34-,36+,37-,43-,46?/m0/s1
• InChIKey: KIOKDGMJWADCIT-ZBVNMBOLSA-N
• XLogP: 1.39
• TPSA: 319.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.97
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 176999211) is [4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)=C(C)C(C)(I)C1CC(=O)N(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@@H]3[C@@H](O)[C@H](O)[C@@H](Nc4ncnc5nc[nH]c45)O[C@H]3CO)cc2)C(C)C)C1=O.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is KIOKDGMJWADCIT-ZBVNMBOLSA-N. The full InChI is InChI=1S/C46H62IN11O12/c1-22(2)24(5)46(7,47)28-17-32(61)58(44(28)67)16-14-31(60)54-33(23(3)4)42(66)52-25(6)40(64)53-27-12-10-26(11-13-27)19-69-45(68)57-15-8-9-29(57)41(65)55-34-30(18-59)70-43(37(63)36(34)62)56-39-35-38(49-20-48-35)50-21-51-39/h10-13,20-21,23,25,28-30,33-34,36-37,43,59,62-63H,8-9,14-19H2,1-7H3,(H,52,66)(H,53,64)(H,54,60)(H,55,65)(H2,48,49,50,51,56)/t25-,28?,29-,30-,33-,34-,36+,37-,43-,46?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

[4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 1087.97 g/mol, XLogP of 1.39, 18 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[3-[3-(2-iodo-3,4-dimethylpent-3-en-2-yl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (2S)-2-[[(2R,3R,4R,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176999211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).