4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate

C26H35FN5O6- — CID 7134569

IUPAC4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate
SMILESNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)CCN1C(=O)CCC(=O)[O-]
InChIInChI=1S/C26H36FN5O6/c27-17-7-4-8-18(14-17)29-26(38)30-19-11-12-32(22(33)9-10-23(34)35)21(15-19)25(37)31-20(24(28)36)13-16-5-2-1-3-6-16/h4,7-8,14,16,19-21H,1-3,5-6,9-13,15H2,(H2,28,36)(H,31,37)(H,34,35)(H2,29,30,38)/p-1/t19-,20-,21-/m0/s1
InChIKeyHNFMVFQCHQBOOL-ACRUOGEOSA-M
MW532.59 g/mol
LogP0.78
Rot. Bonds10

About 4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate

4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate (PubChem CID 7134569) has the molecular formula C26H35FN5O6- and a molecular weight of 532.59 g/mol. Its IUPAC name is 4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate
PubChem CID7134569
Molecular FormulaC26H35FN5O6-
Molecular Weight532.59 g/mol
Exact Mass532.26
IUPAC Name4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate
SMILESNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)CCN1C(=O)CCC(=O)[O-]
InChIInChI=1S/C26H36FN5O6/c27-17-7-4-8-18(14-17)29-26(38)30-19-11-12-32(22(33)9-10-23(34)35)21(15-19)25(37)31-20(24(28)36)13-16-5-2-1-3-6-16/h4,7-8,14,16,19-21H,1-3,5-6,9-13,15H2,(H2,28,36)(H,31,37)(H,34,35)(H2,29,30,38)/p-1/t19-,20-,21-/m0/s1
InChIKeyHNFMVFQCHQBOOL-ACRUOGEOSA-M
XLogP0.78
TPSA173.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of 4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate (CID 7134569) is 4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate is NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1C[C@@H](NC(=O)Nc2cccc(F)c2)CCN1C(=O)CCC(=O)[O-].
What is the InChIKey of 4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is HNFMVFQCHQBOOL-ACRUOGEOSA-M. The full InChI is InChI=1S/C26H36FN5O6/c27-17-7-4-8-18(14-17)29-26(38)30-19-11-12-32(22(33)9-10-23(34)35)21(15-19)25(37)31-20(24(28)36)13-16-5-2-1-3-6-16/h4,7-8,14,16,19-21H,1-3,5-6,9-13,15H2,(H2,28,36)(H,31,37)(H,34,35)(H2,29,30,38)/p-1/t19-,20-,21-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate?
4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 532.59 g/mol, XLogP of 0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(3-fluorophenyl)carbamoylamino]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 7134569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).