2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid

C23H30N6O7S2 — CID 44716834

IUPAC2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCn1cnc(S(=O)(=O)N[C@H]2CCN(C(=O)CSCC(=O)O)[C@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)C2)c1
InChIInChI=1S/C23H30N6O7S2/c1-28-11-19(25-14-28)38(35,36)27-16-7-8-29(20(30)12-37-13-21(31)32)18(10-16)23(34)26-17(22(24)33)9-15-5-3-2-4-6-15/h2-6,11,14,16-18,27H,7-10,12-13H2,1H3,(H2,24,33)(H,26,34)(H,31,32)/t16-,17+,18-/m0/s1
InChIKeyJVIDRQYHMFIYDF-KSZLIROESA-N
MW566.66 g/mol
LogP-0.91
Rot. Bonds12

About 2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 44716834) has the molecular formula C23H30N6O7S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is 2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID44716834
Molecular FormulaC23H30N6O7S2
Molecular Weight566.66 g/mol
Exact Mass566.16
IUPAC Name2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCn1cnc(S(=O)(=O)N[C@H]2CCN(C(=O)CSCC(=O)O)[C@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)C2)c1
InChIInChI=1S/C23H30N6O7S2/c1-28-11-19(25-14-28)38(35,36)27-16-7-8-29(20(30)12-37-13-21(31)32)18(10-16)23(34)26-17(22(24)33)9-15-5-3-2-4-6-15/h2-6,11,14,16-18,27H,7-10,12-13H2,1H3,(H2,24,33)(H,26,34)(H,31,32)/t16-,17+,18-/m0/s1
InChIKeyJVIDRQYHMFIYDF-KSZLIROESA-N
XLogP-0.91
TPSA193.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 44716834) is 2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid is Cn1cnc(S(=O)(=O)N[C@H]2CCN(C(=O)CSCC(=O)O)[C@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)C2)c1.
What is the InChIKey of 2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is JVIDRQYHMFIYDF-KSZLIROESA-N. The full InChI is InChI=1S/C23H30N6O7S2/c1-28-11-19(25-14-28)38(35,36)27-16-7-8-29(20(30)12-37-13-21(31)32)18(10-16)23(34)26-17(22(24)33)9-15-5-3-2-4-6-15/h2-6,11,14,16-18,27H,7-10,12-13H2,1H3,(H2,24,33)(H,26,34)(H,31,32)/t16-,17+,18-/m0/s1.
What are the key properties of 2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 566.66 g/mol, XLogP of -0.91, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,4S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4-[(1-methylimidazol-4-yl)sulfonylamino]piperidin-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 44716834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).