(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane

C18H34N6O7S — CID 158551006

About (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane

(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane (PubChem CID 158551006) has the molecular formula C18H34N6O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane
• PubChem CID: 158551006
• Molecular Formula: C18H34N6O7S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.22
• IUPAC Name: (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane
• SMILES: C.CC(O)[C@H](NS(=O)(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CC2CCCCC2)no1)C(=O)O
• InChI: InChI=1S/C17H30N6O7S.CH4/c1-9(24)14(17(26)27)23-31(28,29)22-12(8-13(19)25)16-20-15(21-30-16)11(18)7-10-5-3-2-4-6-10;/h9-12,14,22-24H,2-8,18H2,1H3,(H2,19,25)(H,26,27);1H4/t9?,11-,12-,14-;/m0./s1
• InChIKey: HPSFMPPNTGOQTF-QVSZFFBNSA-N
• XLogP: -0.15
• TPSA: 223.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane?

The IUPAC name of (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane (CID 158551006) is (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane.

What is the SMILES notation for (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane?

The canonical SMILES for (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane is C.CC(O)[C@H](NS(=O)(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CC2CCCCC2)no1)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane?

The InChIKey is HPSFMPPNTGOQTF-QVSZFFBNSA-N. The full InChI is InChI=1S/C17H30N6O7S.CH4/c1-9(24)14(17(26)27)23-31(28,29)22-12(8-13(19)25)16-20-15(21-30-16)11(18)7-10-5-3-2-4-6-10;/h9-12,14,22-24H,2-8,18H2,1H3,(H2,19,25)(H,26,27);1H4/t9?,11-,12-,14-;/m0./s1.

What are the key properties of (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane?

(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane has a molecular weight of 478.57 g/mol, XLogP of -0.15, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-cyclohexylethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]sulfamoylamino]-3-hydroxybutanoic acid;methane is sourced from PubChem (CID 158551006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).