Methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
C34H43Cl2N3O6 — CID 156884301
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(c1cccc(Cl)c1)C(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C34H43Cl2N3O6/c1-34(2,24-12-8-14-26(36)20-24)29(22-11-7-13-25(35)18-22)45-33(43)39-27(17-21-9-5-4-6-10-21)31(41)38-28(32(42)44-3)19-23-15-16-37-30(23)40/h7-8,11-14,18,20-21,23,27-29H,4-6,9-10,15-17,19H2,1-3H3,(H,37,40)(H,38,41)(H,39,43)/t23-,27-,28-,29?/m0/s1
InChIKeyZBFQDNXUPSIRIE-KFXQVUKOSA-N
MW660.64 g/mol
LogP6.26
Rot. Bonds12
About Methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
Methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 156884301) has the molecular formula C34H43Cl2N3O6 and a molecular weight of 660.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
Molecular Properties
| Compound Name | Methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate |
|---|---|
| PubChem CID | 156884301 |
| Molecular Formula | C34H43Cl2N3O6 |
| Molecular Weight | 660.64 g/mol |
| Exact Mass | 659.25 |
| IUPAC Name | methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate |
| SMILES | COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(c1cccc(Cl)c1)C(C)(C)c1cccc(Cl)c1 |
| InChI | InChI=1S/C34H43Cl2N3O6/c1-34(2,24-12-8-14-26(36)20-24)29(22-11-7-13-25(35)18-22)45-33(43)39-27(17-21-9-5-4-6-10-21)31(41)38-28(32(42)44-3)19-23-15-16-37-30(23)40/h7-8,11-14,18,20-21,23,27-29H,4-6,9-10,15-17,19H2,1-3H3,(H,37,40)(H,38,41)(H,39,43)/t23-,27-,28-,29?/m0/s1 |
| InChIKey | ZBFQDNXUPSIRIE-KFXQVUKOSA-N |
| XLogP | 6.26 |
| TPSA | 122.83 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 660.64 |
| LogP ≤ 5 | 6.26 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of Methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of Methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 156884301) is methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for Methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for Methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(c1cccc(Cl)c1)C(C)(C)c1cccc(Cl)c1.
What is the InChIKey of Methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is ZBFQDNXUPSIRIE-KFXQVUKOSA-N. The full InChI is InChI=1S/C34H43Cl2N3O6/c1-34(2,24-12-8-14-26(36)20-24)29(22-11-7-13-25(35)18-22)45-33(43)39-27(17-21-9-5-4-6-10-21)31(41)38-28(32(42)44-3)19-23-15-16-37-30(23)40/h7-8,11-14,18,20-21,23,27-29H,4-6,9-10,15-17,19H2,1-3H3,(H,37,40)(H,38,41)(H,39,43)/t23-,27-,28-,29?/m0/s1.
What are the key properties of Methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
Methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 660.64 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 156884301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156884301 — identifiers, structure, computed properties (public domain)
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