[(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium

C22H33N4O5+ — CID 11866304

About [(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium

[(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium (PubChem CID 11866304) has the molecular formula C22H33N4O5+ and a molecular weight of 433.53 g/mol. Its IUPAC name is [(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium.

Molecular Properties

• Compound Name: [(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium
• PubChem CID: 11866304
• Molecular Formula: C22H33N4O5+
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.24
• IUPAC Name: [(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium
• SMILES: C[NH2+][C@H](C(=O)N[C@@H]1C=C(C(=O)N[C@H](Cc2ccccc2)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C
• InChI: InChI=1S/C22H32N4O5/c1-12(2)18(24-3)22(31)25-15-10-14(11-17(27)19(15)28)21(30)26-16(20(23)29)9-13-7-5-4-6-8-13/h4-8,10,12,15-19,24,27-28H,9,11H2,1-3H3,(H2,23,29)(H,25,31)(H,26,30)/p+1/t15-,16-,17-,18+,19-/m1/s1
• InChIKey: YKJFVOFADUMRST-IEWDOMPSSA-O
• XLogP: -2.05
• TPSA: 158.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium?

The IUPAC name of [(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium (CID 11866304) is [(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium.

What is the SMILES notation for [(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium?

The canonical SMILES for [(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium is C[NH2+][C@H](C(=O)N[C@@H]1C=C(C(=O)N[C@H](Cc2ccccc2)C(N)=O)C[C@@H](O)[C@@H]1O)C(C)C.

What is the InChIKey of [(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium?

The InChIKey is YKJFVOFADUMRST-IEWDOMPSSA-O. The full InChI is InChI=1S/C22H32N4O5/c1-12(2)18(24-3)22(31)25-15-10-14(11-17(27)19(15)28)21(30)26-16(20(23)29)9-13-7-5-4-6-8-13/h4-8,10,12,15-19,24,27-28H,9,11H2,1-3H3,(H2,23,29)(H,25,31)(H,26,30)/p+1/t15-,16-,17-,18+,19-/m1/s1.

What are the key properties of [(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium?

[(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium has a molecular weight of 433.53 g/mol, XLogP of -2.05, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1R,5R,6R)-3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylazanium is sourced from PubChem (CID 11866304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).