[(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate

C28H37N5O8S — CID 57080925

IUPAC[(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c2ccc(CC)cc2)C(=O)OCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H37N5O8S/c1-5-18-6-12-21(13-7-18)42(38,39)33-22(26(36)40-17-41-27(37)28(2,3)4)16-32-23(34)14-15-31-25(35)20-10-8-19(9-11-20)24(29)30/h6-13,22,33H,5,14-17H2,1-4H3,(H3,29,30)(H,31,35)(H,32,34)/t22-/m0/s1
InChIKeyKXUFFKCRPWFPGC-QFIPXVFZSA-N
MW603.70 g/mol
LogP1.21
Rot. Bonds14

About [(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate

[(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 57080925) has the molecular formula C28H37N5O8S and a molecular weight of 603.70 g/mol. Its IUPAC name is [(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID57080925
Molecular FormulaC28H37N5O8S
Molecular Weight603.70 g/mol
Exact Mass603.24
IUPAC Name[(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c2ccc(CC)cc2)C(=O)OCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H37N5O8S/c1-5-18-6-12-21(13-7-18)42(38,39)33-22(26(36)40-17-41-27(37)28(2,3)4)16-32-23(34)14-15-31-25(35)20-10-8-19(9-11-20)24(29)30/h6-13,22,33H,5,14-17H2,1-4H3,(H3,29,30)(H,31,35)(H,32,34)/t22-/m0/s1
InChIKeyKXUFFKCRPWFPGC-QFIPXVFZSA-N
XLogP1.21
TPSA206.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.70
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonamido)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]propanoic acid
CID 18794035
(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(3-methylphenyl)sulfonylamino]propanoic acid
CID 57118342
ethyl (2S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-2-[(4-methoxyphenyl)sulfonylamino]propanoate;hydroiodide
CID 67661110
3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 18794161
N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide
CID 62668181
ethyl 3-[3-[(4-ethylbenzoyl)amino]propanoylamino]propanoate
CID 91714717
(2R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(4-carbamimidoylphenyl)sulfonylamino]-3-phenylpropanamide
CID 71449612
2-[[4-(4-carbamimidoylphenoxy)carbonylphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22456314
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
tert-butyl 3-benzamido-2-(benzenesulfonamido)propanoate
CID 67590480
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 70057701
2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
CID 90066946

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate (CID 57080925) is [(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate is [H]/N=C(\N)c1ccc(C(=O)NCCC(=O)NC[C@H](NS(=O)(=O)c2ccc(CC)cc2)C(=O)OCOC(=O)C(C)(C)C)cc1.
What is the InChIKey of [(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is KXUFFKCRPWFPGC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37N5O8S/c1-5-18-6-12-21(13-7-18)42(38,39)33-22(26(36)40-17-41-27(37)28(2,3)4)16-32-23(34)14-15-31-25(35)20-10-8-19(9-11-20)24(29)30/h6-13,22,33H,5,14-17H2,1-4H3,(H3,29,30)(H,31,35)(H,32,34)/t22-/m0/s1.
What are the key properties of [(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate?
[(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 603.70 g/mol, XLogP of 1.21, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-2-[(4-ethylphenyl)sulfonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 57080925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).