(2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid

C26H35N5O8S — CID 70098626

IUPAC(2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
SMILES[H]/N=C(\N)N(C(C)=O)C(=O)CCC(=O)Nc1ccc(C[C@H](NS(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)C(=O)O)cc1
InChIInChI=1S/C26H35N5O8S/c1-15(32)31(24(27)28)22(35)9-8-21(34)29-18-6-4-16(5-7-18)12-19(23(36)37)30-40(38,39)14-26-11-10-17(13-20(26)33)25(26,2)3/h4-7,17,19,30H,8-14H2,1-3H3,(H3,27,28)(H,29,34)(H,36,37)/t17?,19-,26+/m0/s1
InChIKeySYNKKEJVFNTUNT-UFZYYZIFSA-N
MW577.66 g/mol
LogP0.98
Rot. Bonds11

About (2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid

(2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid (PubChem CID 70098626) has the molecular formula C26H35N5O8S and a molecular weight of 577.66 g/mol. Its IUPAC name is (2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
PubChem CID70098626
Molecular FormulaC26H35N5O8S
Molecular Weight577.66 g/mol
Exact Mass577.22
IUPAC Name(2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
SMILES[H]/N=C(\N)N(C(C)=O)C(=O)CCC(=O)Nc1ccc(C[C@H](NS(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)C(=O)O)cc1
InChIInChI=1S/C26H35N5O8S/c1-15(32)31(24(27)28)22(35)9-8-21(34)29-18-6-4-16(5-7-18)12-19(23(36)37)30-40(38,39)14-26-11-10-17(13-20(26)33)25(26,2)3/h4-7,17,19,30H,8-14H2,1-3H3,(H3,27,28)(H,29,34)(H,36,37)/t17?,19-,26+/m0/s1
InChIKeySYNKKEJVFNTUNT-UFZYYZIFSA-N
XLogP0.98
TPSA216.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid with MolForge

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Related Compounds

2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-oxopentanoic acid
CID 141007098
(2S)-3-amino-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid;hydrochloride
CID 70234659
2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-3-[4-[3-(ethylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 22092755
(2S)-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-4-methylsulfonylbutanoic acid
CID 22880024
(2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
CID 70097707
(2S)-3-[4-(4-azidobutoxy)phenyl]-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
CID 59925521
(2S)-3-[4-[[4-[carbamimidoyl(phenylmethoxycarbonyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[(2-methylphenyl)sulfonylamino]propanoic acid
CID 70062744
2-[4-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]phenyl]-N,N-dimethylacetamide
CID 91624479
N-(4-acetylphenyl)-1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 23430864
3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-[(7,7-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]propanoic acid
CID 23576963
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[(2S)-2-hydroxy-3-phenylpropyl]methanesulfonamide
CID 100834467
3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]benzamide
CID 3867435

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid (CID 70098626) is (2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid is [H]/N=C(\N)N(C(C)=O)C(=O)CCC(=O)Nc1ccc(C[C@H](NS(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid?
The InChIKey is SYNKKEJVFNTUNT-UFZYYZIFSA-N. The full InChI is InChI=1S/C26H35N5O8S/c1-15(32)31(24(27)28)22(35)9-8-21(34)29-18-6-4-16(5-7-18)12-19(23(36)37)30-40(38,39)14-26-11-10-17(13-20(26)33)25(26,2)3/h4-7,17,19,30H,8-14H2,1-3H3,(H3,27,28)(H,29,34)(H,36,37)/t17?,19-,26+/m0/s1.
What are the key properties of (2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid?
(2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid has a molecular weight of 577.66 g/mol, XLogP of 0.98, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[4-[acetyl(carbamimidoyl)amino]-4-oxobutanoyl]amino]phenyl]-2-[[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid is sourced from PubChem (CID 70098626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).