methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate

C35H48N4O9S2 — CID 59078135

IUPACmethyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate
SMILESCNC[C@H](NS(=O)c1ccc(-c2ccc(S(=O)NCCCOCCOCCOCCCNC(=O)OCc3ccccc3)cc2)cc1)C(=O)OC
InChIInChI=1S/C35H48N4O9S2/c1-36-26-33(34(40)44-2)39-50(43)32-16-12-30(13-17-32)29-10-14-31(15-11-29)49(42)38-19-7-21-46-23-25-47-24-22-45-20-6-18-37-35(41)48-27-28-8-4-3-5-9-28/h3-5,8-17,33,36,38-39H,6-7,18-27H2,1-2H3,(H,37,41)/t33-,49?,50?/m0/s1
InChIKeyXETINWFRLUKOID-ZCEJDZJKSA-N
MW732.92 g/mol
LogP3.10
Rot. Bonds25

About methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate

methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate (PubChem CID 59078135) has the molecular formula C35H48N4O9S2 and a molecular weight of 732.92 g/mol. Its IUPAC name is methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate
PubChem CID59078135
Molecular FormulaC35H48N4O9S2
Molecular Weight732.92 g/mol
Exact Mass732.29
IUPAC Namemethyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate
SMILESCNC[C@H](NS(=O)c1ccc(-c2ccc(S(=O)NCCCOCCOCCOCCCNC(=O)OCc3ccccc3)cc2)cc1)C(=O)OC
InChIInChI=1S/C35H48N4O9S2/c1-36-26-33(34(40)44-2)39-50(43)32-16-12-30(13-17-32)29-10-14-31(15-11-29)49(42)38-19-7-21-46-23-25-47-24-22-45-20-6-18-37-35(41)48-27-28-8-4-3-5-9-28/h3-5,8-17,33,36,38-39H,6-7,18-27H2,1-2H3,(H,37,41)/t33-,49?,50?/m0/s1
InChIKeyXETINWFRLUKOID-ZCEJDZJKSA-N
XLogP3.10
TPSA162.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500732.92
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[2-[2-[3-[(4-methylphenyl)sulfinylamino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 58741546
methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-(methylamino)propanoate
CID 59071751
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
methyl 3-methoxy-2-[3-(phenylmethoxycarbonylamino)propylamino]propanoate
CID 70963493
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
2-methyl-3-(methylamino)-N-[3-(2-phenylethoxy)propyl]propanamide;hydrochloride
CID 119739688
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate?
The IUPAC name of methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate (CID 59078135) is methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate is CNC[C@H](NS(=O)c1ccc(-c2ccc(S(=O)NCCCOCCOCCOCCCNC(=O)OCc3ccccc3)cc2)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate?
The InChIKey is XETINWFRLUKOID-ZCEJDZJKSA-N. The full InChI is InChI=1S/C35H48N4O9S2/c1-36-26-33(34(40)44-2)39-50(43)32-16-12-30(13-17-32)29-10-14-31(15-11-29)49(42)38-19-7-21-46-23-25-47-24-22-45-20-6-18-37-35(41)48-27-28-8-4-3-5-9-28/h3-5,8-17,33,36,38-39H,6-7,18-27H2,1-2H3,(H,37,41)/t33-,49?,50?/m0/s1.
What are the key properties of methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate?
methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate has a molecular weight of 732.92 g/mol, XLogP of 3.10, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate is sourced from PubChem (CID 59078135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).