[(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate

C29H42N4O9S — CID 87487540

IUPAC[(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate
SMILESCOc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2onc(NC(=O)[C@H](C)[NH3+])c2c1.CS(=O)(=O)[O-]
InChIInChI=1S/C28H38N4O6.CH4O3S/c1-17(2)32(18(3)4)28(34)20-9-11-24(25(15-20)35-6)37-14-8-7-13-36-21-10-12-23-22(16-21)26(31-38-23)30-27(33)19(5)29;1-5(2,3)4/h9-12,15-19H,7-8,13-14,29H2,1-6H3,(H,30,31,33);1H3,(H,2,3,4)/t19-;/m0./s1
InChIKeyZRBWTVUGZPJJMP-FYZYNONXSA-N
MW622.74 g/mol
LogP3.06
Rot. Bonds13

About [(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate

[(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate (PubChem CID 87487540) has the molecular formula C29H42N4O9S and a molecular weight of 622.74 g/mol. Its IUPAC name is [(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate.

Molecular Properties

Compound Name[(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate
PubChem CID87487540
Molecular FormulaC29H42N4O9S
Molecular Weight622.74 g/mol
Exact Mass622.27
IUPAC Name[(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate
SMILESCOc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2onc(NC(=O)[C@H](C)[NH3+])c2c1.CS(=O)(=O)[O-]
InChIInChI=1S/C28H38N4O6.CH4O3S/c1-17(2)32(18(3)4)28(34)20-9-11-24(25(15-20)35-6)37-14-8-7-13-36-21-10-12-23-22(16-21)26(31-38-23)30-27(33)19(5)29;1-5(2,3)4/h9-12,15-19H,7-8,13-14,29H2,1-6H3,(H,30,31,33);1H3,(H,2,3,4)/t19-;/m0./s1
InChIKeyZRBWTVUGZPJJMP-FYZYNONXSA-N
XLogP3.06
TPSA187.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate?
The IUPAC name of [(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate (CID 87487540) is [(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate.
What is the SMILES notation for [(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate?
The canonical SMILES for [(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate is COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2onc(NC(=O)[C@H](C)[NH3+])c2c1.CS(=O)(=O)[O-].
What is the InChIKey of [(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate?
The InChIKey is ZRBWTVUGZPJJMP-FYZYNONXSA-N. The full InChI is InChI=1S/C28H38N4O6.CH4O3S/c1-17(2)32(18(3)4)28(34)20-9-11-24(25(15-20)35-6)37-14-8-7-13-36-21-10-12-23-22(16-21)26(31-38-23)30-27(33)19(5)29;1-5(2,3)4/h9-12,15-19H,7-8,13-14,29H2,1-6H3,(H,30,31,33);1H3,(H,2,3,4)/t19-;/m0./s1.
What are the key properties of [(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate?
[(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate has a molecular weight of 622.74 g/mol, XLogP of 3.06, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[5-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-1-oxopropan-2-yl]azanium;methanesulfonate is sourced from PubChem (CID 87487540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).