methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

C28H33FN4O5 — CID 7052041

IUPACmethyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C28H33FN4O5/c1-38-28(37)23(15-19-7-6-12-30-17-19)31-25(34)24-18-32(26(35)21-10-5-11-22(29)16-21)13-14-33(24)27(36)20-8-3-2-4-9-20/h5-7,10-12,16-17,20,23-24H,2-4,8-9,13-15,18H2,1H3,(H,31,34)/t23-,24+/m1/s1
InChIKeyAJEGCHNLBSPGOR-RPWUZVMVSA-N
MW524.59 g/mol
LogP2.35
Rot. Bonds7

About methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate

methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (PubChem CID 7052041) has the molecular formula C28H33FN4O5 and a molecular weight of 524.59 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
PubChem CID7052041
Molecular FormulaC28H33FN4O5
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Namemethyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C28H33FN4O5/c1-38-28(37)23(15-19-7-6-12-30-17-19)31-25(34)24-18-32(26(35)21-10-5-11-22(29)16-21)13-14-33(24)27(36)20-8-3-2-4-9-20/h5-7,10-12,16-17,20,23-24H,2-4,8-9,13-15,18H2,1H3,(H,31,34)/t23-,24+/m1/s1
InChIKeyAJEGCHNLBSPGOR-RPWUZVMVSA-N
XLogP2.35
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate (CID 7052041) is methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H]1CN(C(=O)c2cccc(F)c2)CCN1C(=O)C1CCCCC1.
What is the InChIKey of methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
The InChIKey is AJEGCHNLBSPGOR-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H33FN4O5/c1-38-28(37)23(15-19-7-6-12-30-17-19)31-25(34)24-18-32(26(35)21-10-5-11-22(29)16-21)13-14-33(24)27(36)20-8-3-2-4-9-20/h5-7,10-12,16-17,20,23-24H,2-4,8-9,13-15,18H2,1H3,(H,31,34)/t23-,24+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate?
methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate has a molecular weight of 524.59 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 7052041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).