(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

C27H33N7O6S — CID 149432193

IUPAC(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
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC3(CNC(CNc4nc5ccccc5[nH]4)C3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C27H33N7O6S/c1-15-8-16(2)23(17(3)9-15)41(38,39)34-22(25(36)37)13-28-24(35)21-11-27(40-33-21)10-18(30-14-27)12-29-26-31-19-6-4-5-7-20(19)32-26/h4-9,18,22,30,34H,10-14H2,1-3H3,(H,28,35)(H,36,37)(H2,29,31,32)/t18?,22-,27?/m0/s1
InChIKeyOWQAULWFUMAQPR-GZQYUGRFSA-N
MW583.67 g/mol
LogP1.32
Rot. Bonds10

About (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

(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 (PubChem CID 149432193) has the molecular formula C27H33N7O6S and a molecular weight of 583.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID149432193
Molecular FormulaC27H33N7O6S
Molecular Weight583.67 g/mol
Exact Mass583.22
IUPAC Name(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
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC3(CNC(CNc4nc5ccccc5[nH]4)C3)C2)C(=O)O)c(C)c1
InChIInChI=1S/C27H33N7O6S/c1-15-8-16(2)23(17(3)9-15)41(38,39)34-22(25(36)37)13-28-24(35)21-11-27(40-33-21)10-18(30-14-27)12-29-26-31-19-6-4-5-7-20(19)32-26/h4-9,18,22,30,34H,10-14H2,1-3H3,(H,28,35)(H,36,37)(H2,29,31,32)/t18?,22-,27?/m0/s1
InChIKeyOWQAULWFUMAQPR-GZQYUGRFSA-N
XLogP1.32
TPSA186.90 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(2R)-3-[(2-methoxybenzoyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45268343
(2S)-3-[[5-[4-(carbamoylamino)butyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 10529317
(2R)-3-(benzylamino)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 45270951
(2S)-3-[[2-[(3R,5S)-1-acetyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11570395
(2S)-3-[2-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 89035744
(2S)-3-[(4-ethyl-1H-pyrrole-2-carbonyl)amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139424709
(2S)-3-[[2-[(3R,5S)-5-[[(5-methyl-2-pyridinyl)amino]methyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxyacetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 58916215
3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139798834
3-[[2-[3-[2-(6-amino-2-pyridinyl)ethyl]-1,2-oxazolidin-5-yl]acetyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22006440
3-[[1-[3-(pyridin-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22006718
(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 54503019

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NOC3(CNC(CNc4nc5ccccc5[nH]4)C3)C2)C(=O)O)c(C)c1.
What is the InChIKey of (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?
The InChIKey is OWQAULWFUMAQPR-GZQYUGRFSA-N. The full InChI is InChI=1S/C27H33N7O6S/c1-15-8-16(2)23(17(3)9-15)41(38,39)34-22(25(36)37)13-28-24(35)21-11-27(40-33-21)10-18(30-14-27)12-29-26-31-19-6-4-5-7-20(19)32-26/h4-9,18,22,30,34H,10-14H2,1-3H3,(H,28,35)(H,36,37)(H2,29,31,32)/t18?,22-,27?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 583.67 g/mol, XLogP of 1.32, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 149432193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).