About (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide
(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide (PubChem CID 7673729) has the molecular formula C25H42N6O5
and a molecular weight of 506.65 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide.
Molecular Properties
| Compound Name | (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide |
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| PubChem CID | 7673729 |
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| Molecular Formula | C25H42N6O5 |
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| Molecular Weight | 506.65 g/mol |
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| Exact Mass | 506.32 |
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| IUPAC Name | (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide |
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| SMILES | NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)N1CCOCC1 |
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| InChI | InChI=1S/C25H42N6O5/c26-22(32)20(16-18-4-2-1-3-5-18)28-23(33)21-17-30(24(34)19-6-8-27-9-7-19)10-11-31(21)25(35)29-12-14-36-15-13-29/h18-21,27H,1-17H2,(H2,26,32)(H,28,33)/t20-,21+/m0/s1 |
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| InChIKey | LCUVYIRGXGOXME-LEWJYISDSA-N |
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| XLogP | -0.11 |
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| TPSA | 137.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 506.65 |
| LogP ≤ 5 | -0.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide (CID 7673729) is (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide is NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CN(C(=O)C2CCNCC2)CCN1C(=O)N1CCOCC1.
What is the InChIKey of (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is LCUVYIRGXGOXME-LEWJYISDSA-N. The full InChI is InChI=1S/C25H42N6O5/c26-22(32)20(16-18-4-2-1-3-5-18)28-23(33)21-17-30(24(34)19-6-8-27-9-7-19)10-11-31(21)25(35)29-12-14-36-15-13-29/h18-21,27H,1-17H2,(H2,26,32)(H,28,33)/t20-,21+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide?
(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 506.65 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(morpholine-4-carbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 7673729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).