4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid

C37H49N5O10S — CID 173093939

IUPAC4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid
SMILESCOc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)noc2c1.CS(=O)(=O)O
InChIInChI=1S/C36H45N5O7.CH4O3S/c1-23(2)41(24(3)4)36(44)26-13-16-30(32(20-26)45-5)47-18-10-9-17-46-27-14-15-28-31(21-27)48-40-34(28)39-33(42)22-38-35(43)29(37)19-25-11-7-6-8-12-25;1-5(2,3)4/h6-8,11-16,20-21,23-24,29H,9-10,17-19,22,37H2,1-5H3,(H,38,43)(H,39,40,42);1H3,(H,2,3,4)/t29-;/m0./s1
InChIKeyZEOWQTRRIPPSRR-JMAPEOGHSA-N
MW755.89 g/mol
LogP4.46
Rot. Bonds17

About 4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid

4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid (PubChem CID 173093939) has the molecular formula C37H49N5O10S and a molecular weight of 755.89 g/mol. Its IUPAC name is 4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid.

Molecular Properties

Compound Name4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid
PubChem CID173093939
Molecular FormulaC37H49N5O10S
Molecular Weight755.89 g/mol
Exact Mass755.32
IUPAC Name4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid
SMILESCOc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)noc2c1.CS(=O)(=O)O
InChIInChI=1S/C36H45N5O7.CH4O3S/c1-23(2)41(24(3)4)36(44)26-13-16-30(32(20-26)45-5)47-18-10-9-17-46-27-14-15-28-31(21-27)48-40-34(28)39-33(42)22-38-35(43)29(37)19-25-11-7-6-8-12-25;1-5(2,3)4/h6-8,11-16,20-21,23-24,29H,9-10,17-19,22,37H2,1-5H3,(H,38,43)(H,39,40,42);1H3,(H,2,3,4)/t29-;/m0./s1
InChIKeyZEOWQTRRIPPSRR-JMAPEOGHSA-N
XLogP4.46
TPSA212.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.89
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid with MolForge

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Related Compounds

methanesulfonic acid;3-methoxy-N,N-di(propan-2-yl)-4-[4-[[3-[[2-[[(2S)-2-(sulfanylamino)pentanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]benzamide
CID 173091074
4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
CID 87829199
tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate
CID 91244031
4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
CID 87830998
4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
CID 87829710
[(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
3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide
CID 18991708
4-[5-(4-carbamimidoylphenoxy)pentoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;2-hydroxyethanesulfonic acid
CID 18991679
N-benzyl-4-[5-(3-methanehydrazonoylphenoxy)pentoxy]-3-methoxy-N-propan-2-ylbenzamide
CID 67780051
(2S)-2-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-3-phenylpropanamide
CID 106047732
N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide
CID 152771650
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid?
The IUPAC name of 4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid (CID 173093939) is 4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid.
What is the SMILES notation for 4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid?
The canonical SMILES for 4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid is COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(NC(=O)CNC(=O)[C@@H](N)Cc3ccccc3)noc2c1.CS(=O)(=O)O.
What is the InChIKey of 4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid?
The InChIKey is ZEOWQTRRIPPSRR-JMAPEOGHSA-N. The full InChI is InChI=1S/C36H45N5O7.CH4O3S/c1-23(2)41(24(3)4)36(44)26-13-16-30(32(20-26)45-5)47-18-10-9-17-46-27-14-15-28-31(21-27)48-40-34(28)39-33(42)22-38-35(43)29(37)19-25-11-7-6-8-12-25;1-5(2,3)4/h6-8,11-16,20-21,23-24,29H,9-10,17-19,22,37H2,1-5H3,(H,38,43)(H,39,40,42);1H3,(H,2,3,4)/t29-;/m0./s1.
What are the key properties of 4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid?
4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid has a molecular weight of 755.89 g/mol, XLogP of 4.46, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid is sourced from PubChem (CID 173093939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).