(2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid

C26H30N6O6S — CID 18660480

IUPAC(2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O)C1=NOC2(CCC(CNc3ncc[nH]3)CC2)C1
InChIInChI=1S/C26H30N6O6S/c33-23(21-14-26(38-31-21)9-7-17(8-10-26)15-30-25-27-11-12-28-25)29-16-22(24(34)35)32-39(36,37)20-6-5-18-3-1-2-4-19(18)13-20/h1-6,11-13,17,22,32H,7-10,14-16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t17?,22-,26?/m0/s1
InChIKeyYEUPPIUQCLVBMC-ITRMUVNCSA-N
MW554.63 g/mol
LogP2.23
Rot. Bonds10

About (2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid

(2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid (PubChem CID 18660480) has the molecular formula C26H30N6O6S and a molecular weight of 554.63 g/mol. Its IUPAC name is (2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid
PubChem CID18660480
Molecular FormulaC26H30N6O6S
Molecular Weight554.63 g/mol
Exact Mass554.19
IUPAC Name(2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O)C1=NOC2(CCC(CNc3ncc[nH]3)CC2)C1
InChIInChI=1S/C26H30N6O6S/c33-23(21-14-26(38-31-21)9-7-17(8-10-26)15-30-25-27-11-12-28-25)29-16-22(24(34)35)32-39(36,37)20-6-5-18-3-1-2-4-19(18)13-20/h1-6,11-13,17,22,32H,7-10,14-16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t17?,22-,26?/m0/s1
InChIKeyYEUPPIUQCLVBMC-ITRMUVNCSA-N
XLogP2.23
TPSA174.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(benzenesulfonamido)-3-[[8-[(pyridin-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoic acid
CID 57045168
(2S)-3-[[8-[(1H-benzimidazol-2-ylamino)methyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 149432193
2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid
CID 70242343
(2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11799328
2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 22006550
3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 22626886
2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid
CID 70246598
(2S)-3-amino-2-(naphthalen-2-ylsulfonylamino)propanoic acid;hydrochloride
CID 70154426
2-(naphthalen-2-ylsulfonylamino)-3-[[1-[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 18330085
3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid
CID 142064707
methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid
CID 67696619

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid (CID 18660480) is (2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O)C1=NOC2(CCC(CNc3ncc[nH]3)CC2)C1.
What is the InChIKey of (2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid?
The InChIKey is YEUPPIUQCLVBMC-ITRMUVNCSA-N. The full InChI is InChI=1S/C26H30N6O6S/c33-23(21-14-26(38-31-21)9-7-17(8-10-26)15-30-25-27-11-12-28-25)29-16-22(24(34)35)32-39(36,37)20-6-5-18-3-1-2-4-19(18)13-20/h1-6,11-13,17,22,32H,7-10,14-16H2,(H,29,33)(H,34,35)(H2,27,28,30)/t17?,22-,26?/m0/s1.
What are the key properties of (2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid?
(2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid has a molecular weight of 554.63 g/mol, XLogP of 2.23, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 18660480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).