(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 59187313

IUPAC(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
SMILESC/C(N)=N\CCCC[C@H](NS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)C(=O)O
InChIInChI=1S/C27H49N5O5S/c1-18(28)29-15-9-8-12-21(25(34)35)31-38(36,37)32-22(16-19-10-6-5-7-11-19)24(33)30-23-17-20-13-14-27(23,4)26(20,2)3/h19-23,31-32H,5-17H2,1-4H3,(H2,28,29)(H,30,33)(H,34,35)/t20-,21+,22+,23+,27+/m1/s1
InChIKeyKDZLEJFZLYETPK-BXOWXZKISA-N
MW555.79 g/mol
LogP3.08
Rot. Bonds14

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 59187313) 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 CID59187313
Molecular FormulaC27H49N5O5S
Molecular Weight555.79 g/mol
Exact Mass555.35
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
SMILESC/C(N)=N\CCCC[C@H](NS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)C(=O)O
InChIInChI=1S/C27H49N5O5S/c1-18(28)29-15-9-8-12-21(25(34)35)31-38(36,37)32-22(16-19-10-6-5-7-11-19)24(33)30-23-17-20-13-14-27(23,4)26(20,2)3/h19-23,31-32H,5-17H2,1-4H3,(H2,28,29)(H,30,33)(H,34,35)/t20-,21+,22+,23+,27+/m1/s1
InChIKeyKDZLEJFZLYETPK-BXOWXZKISA-N
XLogP3.08
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.79
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 59187313) 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](NS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C)C(=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 KDZLEJFZLYETPK-BXOWXZKISA-N. The full InChI is InChI=1S/C27H49N5O5S/c1-18(28)29-15-9-8-12-21(25(34)35)31-38(36,37)32-22(16-19-10-6-5-7-11-19)24(33)30-23-17-20-13-14-27(23,4)26(20,2)3/h19-23,31-32H,5-17H2,1-4H3,(H2,28,29)(H,30,33)(H,34,35)/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 3.08, 14 rotatable bonds, 5 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 59187313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).