About 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate
1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate (PubChem CID 162671514) has the molecular formula C29H43N3O8
and a molecular weight of 561.68 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate.
Molecular Properties
| Compound Name | 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate |
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| PubChem CID | 162671514 |
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| Molecular Formula | C29H43N3O8 |
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| Molecular Weight | 561.68 g/mol |
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| Exact Mass | 561.31 |
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| IUPAC Name | 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate |
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| SMILES | COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C29H43N3O8/c1-19(2)17-22(25(34)30-21(14-15-24(33)38-6)27(36)40-29(3,4)5)31-26(35)23-13-10-16-32(23)28(37)39-18-20-11-8-7-9-12-20/h7-9,11-12,19,21-23H,10,13-18H2,1-6H3,(H,30,34)(H,31,35)/t21-,22-,23-/m0/s1 |
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| InChIKey | MYLYXJMVPMHOIV-VABKMULXSA-N |
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| XLogP | 3.10 |
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| TPSA | 140.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.68 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Analyze 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate (CID 162671514) is 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate?
The InChIKey is MYLYXJMVPMHOIV-VABKMULXSA-N. The full InChI is InChI=1S/C29H43N3O8/c1-19(2)17-22(25(34)30-21(14-15-24(33)38-6)27(36)40-29(3,4)5)31-26(35)23-13-10-16-32(23)28(37)39-18-20-11-8-7-9-12-20/h7-9,11-12,19,21-23H,10,13-18H2,1-6H3,(H,30,34)(H,31,35)/t21-,22-,23-/m0/s1.
What are the key properties of 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate?
1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate has a molecular weight of 561.68 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]pentanedioate is sourced from PubChem (CID 162671514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).