(2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid

C27H49N5O5S — CID 68549003

About (2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid

(2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid (PubChem CID 68549003) has the molecular formula C27H49N5O5S and a molecular weight of 555.79 g/mol. Its IUPAC name is (2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid
• PubChem CID: 68549003
• Molecular Formula: C27H49N5O5S
• Molecular Weight: 555.79 g/mol
• Exact Mass: 555.35
• IUPAC Name: (2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid
• SMILES: C/C(N)=N\CCCC[C@@H](C(=O)O)N([C@@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)S(N)(=O)=O
• InChI: InChI=1S/C27H49N5O5S/c1-18(28)30-15-9-8-12-21(25(34)35)32(38(29,36)37)22(16-19-10-6-5-7-11-19)24(33)31-23-17-20-13-14-27(23,4)26(20,2)3/h19-23H,5-17H2,1-4H3,(H2,28,30)(H,31,33)(H,34,35)(H2,29,36,37)/t20-,21+,22+,23+,27+/m1/s1
• InChIKey: WYWMYMGBKFAVHC-BXOWXZKISA-N
• XLogP: 3.16
• TPSA: 168.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.79
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid?

The IUPAC name of (2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid (CID 68549003) is (2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid?

The canonical SMILES for (2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid is C/C(N)=N\CCCC[C@@H](C(=O)O)N([C@@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)S(N)(=O)=O.

What is the InChIKey of (2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid?

The InChIKey is WYWMYMGBKFAVHC-BXOWXZKISA-N. The full InChI is InChI=1S/C27H49N5O5S/c1-18(28)30-15-9-8-12-21(25(34)35)32(38(29,36)37)22(16-19-10-6-5-7-11-19)24(33)31-23-17-20-13-14-27(23,4)26(20,2)3/h19-23H,5-17H2,1-4H3,(H2,28,30)(H,31,33)(H,34,35)(H2,29,36,37)/t20-,21+,22+,23+,27+/m1/s1.

What are the key properties of (2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid?

(2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid has a molecular weight of 555.79 g/mol, XLogP of 3.16, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(1-aminoethylideneamino)-2-[[(2S)-3-cyclohexyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]-sulfamoylamino]hexanoic acid is sourced from PubChem (CID 68549003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).