(3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid

C32H37B2N3O10S — CID 170597648

IUPAC(3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid
SMILESCOC1=CCC(C)(C[C@@H](CC(=O)O)NC(=O)[C@H]([C@H](C)NC(=O)c2ccc3c(c2)B(O)OC3)N(S)C(=O)c2ccc3c(c2)B(O)OC3)C=C1
InChIInChI=1S/C32H37B2N3O10S/c1-18(35-29(40)19-4-6-21-16-46-33(43)25(21)12-19)28(37(48)31(42)20-5-7-22-17-47-34(44)26(22)13-20)30(41)36-23(14-27(38)39)15-32(2)10-8-24(45-3)9-11-32/h4-10,12-13,18,23,28,43-44,48H,11,14-17H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)/t18-,23+,28-,32?/m0/s1
InChIKeyCHXYJPSOBQKZNI-JUTNMGDASA-N
MW677.35 g/mol
LogP0.44
Rot. Bonds12

About (3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid

(3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid (PubChem CID 170597648) has the molecular formula C32H37B2N3O10S and a molecular weight of 677.35 g/mol. Its IUPAC name is (3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid
PubChem CID170597648
Molecular FormulaC32H37B2N3O10S
Molecular Weight677.35 g/mol
Exact Mass677.24
IUPAC Name(3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid
SMILESCOC1=CCC(C)(C[C@@H](CC(=O)O)NC(=O)[C@H]([C@H](C)NC(=O)c2ccc3c(c2)B(O)OC3)N(S)C(=O)c2ccc3c(c2)B(O)OC3)C=C1
InChIInChI=1S/C32H37B2N3O10S/c1-18(35-29(40)19-4-6-21-16-46-33(43)25(21)12-19)28(37(48)31(42)20-5-7-22-17-47-34(44)26(22)13-20)30(41)36-23(14-27(38)39)15-32(2)10-8-24(45-3)9-11-32/h4-10,12-13,18,23,28,43-44,48H,11,14-17H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)/t18-,23+,28-,32?/m0/s1
InChIKeyCHXYJPSOBQKZNI-JUTNMGDASA-N
XLogP0.44
TPSA183.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.35
LogP ≤ 50.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid with MolForge

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Related Compounds

(3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid
CID 170523758
(3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(4-methoxyphenyl)butanoic acid
CID 174146001
3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]hexanedioic acid
CID 174145990
(3R)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-4-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 174151818
(3S)-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-(furan-2-yl)propanoic acid
CID 170597643
3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 174145971
3-[[(2S,3S)-2-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]propanoic acid
CID 170523747
3-[2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoylamino]-3-pyridin-3-ylpropanoic acid
CID 174145946
3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 174145981
N-[(2S,3S)-4-(cyclopentylamino)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-4-oxobutan-2-yl]-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
CID 174145985
(2,5-dioxopyrrolidin-1-yl) (3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoate
CID 170523633
N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide
CID 144708346

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid?
The IUPAC name of (3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid (CID 170597648) is (3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid is COC1=CCC(C)(C[C@@H](CC(=O)O)NC(=O)[C@H]([C@H](C)NC(=O)c2ccc3c(c2)B(O)OC3)N(S)C(=O)c2ccc3c(c2)B(O)OC3)C=C1.
What is the InChIKey of (3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid?
The InChIKey is CHXYJPSOBQKZNI-JUTNMGDASA-N. The full InChI is InChI=1S/C32H37B2N3O10S/c1-18(35-29(40)19-4-6-21-16-46-33(43)25(21)12-19)28(37(48)31(42)20-5-7-22-17-47-34(44)26(22)13-20)30(41)36-23(14-27(38)39)15-32(2)10-8-24(45-3)9-11-32/h4-10,12-13,18,23,28,43-44,48H,11,14-17H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)/t18-,23+,28-,32?/m0/s1.
What are the key properties of (3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid?
(3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid has a molecular weight of 677.35 g/mol, XLogP of 0.44, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,3S)-3-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]-2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-sulfanylamino]butanoyl]amino]-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)butanoic acid is sourced from PubChem (CID 170597648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).