[(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium

C19H35N4O7S+ — CID 11882004

About [(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium

[(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium (PubChem CID 11882004) has the molecular formula C19H35N4O7S+ and a molecular weight of 463.58 g/mol. Its IUPAC name is [(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium.

Molecular Properties

• Compound Name: [(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium
• PubChem CID: 11882004
• Molecular Formula: C19H35N4O7S+
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.22
• IUPAC Name: [(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium
• SMILES: C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C19H34N4O7S/c1-10(2)7-14(21-3)19(28)23-13-8-11(9-15(24)16(13)25)18(27)22-12(17(20)26)5-6-31(4,29)30/h8,10,12-16,21,24-25H,5-7,9H2,1-4H3,(H2,20,26)(H,22,27)(H,23,28)/p+1/t12-,13+,14-,15+,16+/m0/s1
• InChIKey: RCLVPVVIOKFYAZ-ZVDSWSACSA-O
• XLogP: -3.46
• TPSA: 192.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium?

The IUPAC name of [(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium (CID 11882004) is [(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium.

What is the SMILES notation for [(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium?

The canonical SMILES for [(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium is C[NH2+][C@@H](CC(C)C)C(=O)N[C@@H]1C=C(C(=O)N[C@@H](CCS(C)(=O)=O)C(N)=O)C[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium?

The InChIKey is RCLVPVVIOKFYAZ-ZVDSWSACSA-O. The full InChI is InChI=1S/C19H34N4O7S/c1-10(2)7-14(21-3)19(28)23-13-8-11(9-15(24)16(13)25)18(27)22-12(17(20)26)5-6-31(4,29)30/h8,10,12-16,21,24-25H,5-7,9H2,1-4H3,(H2,20,26)(H,22,27)(H,23,28)/p+1/t12-,13+,14-,15+,16+/m0/s1.

What are the key properties of [(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium?

[(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium has a molecular weight of 463.58 g/mol, XLogP of -3.46, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1R,5R,6R)-3-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium is sourced from PubChem (CID 11882004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).