[4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine

C47H64N7O5S+ — CID 143405948

IUPAC[4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine
SMILESCC.CNC(C)c1cccnc1.CO.C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C=O)cc(N(Cc2ccccc2)S(C)=O)c1)C(=O)N[C@H](C)c1ccc([NH3+])cc1
InChIInChI=1S/C36H41N5O4S.C8H12N2.C2H6.CH4O/c1-25(30-14-16-32(37)17-15-30)39-35(43)26(2)38-22-33(19-27-10-6-4-7-11-27)40-36(44)31-18-29(24-42)20-34(21-31)41(46(3)45)23-28-12-8-5-9-13-28;1-7(9-2)8-4-3-5-10-6-8;2*1-2/h4-18,20-21,24-26,33,38H,19,22-23,37H2,1-3H3,(H,39,43)(H,40,44);3-7,9H,1-2H3;1-2H3;2H,1H3/p+1/t25-,26+,33+,46?;;;/m1.../s1
InChIKeyZNOMZKLKVKMEJA-ZERMWWOSSA-O
MW839.14 g/mol
LogP5.87
Rot. Bonds17

About [4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine

[4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine (PubChem CID 143405948) has the molecular formula C47H64N7O5S+ and a molecular weight of 839.14 g/mol. Its IUPAC name is [4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name[4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine
PubChem CID143405948
Molecular FormulaC47H64N7O5S+
Molecular Weight839.14 g/mol
Exact Mass838.47
IUPAC Name[4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine
SMILESCC.CNC(C)c1cccnc1.CO.C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C=O)cc(N(Cc2ccccc2)S(C)=O)c1)C(=O)N[C@H](C)c1ccc([NH3+])cc1
InChIInChI=1S/C36H41N5O4S.C8H12N2.C2H6.CH4O/c1-25(30-14-16-32(37)17-15-30)39-35(43)26(2)38-22-33(19-27-10-6-4-7-11-27)40-36(44)31-18-29(24-42)20-34(21-31)41(46(3)45)23-28-12-8-5-9-13-28;1-7(9-2)8-4-3-5-10-6-8;2*1-2/h4-18,20-21,24-26,33,38H,19,22-23,37H2,1-3H3,(H,39,43)(H,40,44);3-7,9H,1-2H3;1-2H3;2H,1H3/p+1/t25-,26+,33+,46?;;;/m1.../s1
InChIKeyZNOMZKLKVKMEJA-ZERMWWOSSA-O
XLogP5.87
TPSA180.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.14
LogP ≤ 55.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine?
The IUPAC name of [4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine (CID 143405948) is [4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine.
What is the SMILES notation for [4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine?
The canonical SMILES for [4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine is CC.CNC(C)c1cccnc1.CO.C[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C=O)cc(N(Cc2ccccc2)S(C)=O)c1)C(=O)N[C@H](C)c1ccc([NH3+])cc1.
What is the InChIKey of [4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine?
The InChIKey is ZNOMZKLKVKMEJA-ZERMWWOSSA-O. The full InChI is InChI=1S/C36H41N5O4S.C8H12N2.C2H6.CH4O/c1-25(30-14-16-32(37)17-15-30)39-35(43)26(2)38-22-33(19-27-10-6-4-7-11-27)40-36(44)31-18-29(24-42)20-34(21-31)41(46(3)45)23-28-12-8-5-9-13-28;1-7(9-2)8-4-3-5-10-6-8;2*1-2/h4-18,20-21,24-26,33,38H,19,22-23,37H2,1-3H3,(H,39,43)(H,40,44);3-7,9H,1-2H3;1-2H3;2H,1H3/p+1/t25-,26+,33+,46?;;;/m1.../s1.
What are the key properties of [4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine?
[4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine has a molecular weight of 839.14 g/mol, XLogP of 5.87, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[[(2S)-2-[[(2S)-2-[[3-[benzyl(methylsulfinyl)amino]-5-formylbenzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]ethyl]phenyl]azanium;ethane;methanol;N-methyl-1-pyridin-3-ylethanamine is sourced from PubChem (CID 143405948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).