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

C35H54N4O11S — CID 59071751

IUPACmethyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-(methylamino)propanoate
SMILESCNC[C@H](NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)cc1C)C(=O)OC
InChIInChI=1S/C35H54N4O11S/c1-27-23-30(24-28(2)33(27)51(43,44)39-31(25-36-3)34(41)45-4)49-18-8-13-32(40)37-14-9-16-46-19-21-48-22-20-47-17-10-15-38-35(42)50-26-29-11-6-5-7-12-29/h5-7,11-12,23-24,31,36,39H,8-10,13-22,25-26H2,1-4H3,(H,37,40)(H,38,42)/t31-/m0/s1
InChIKeyYSUCFIPZXKDYHF-HKBQPEDESA-N
MW738.90 g/mol
LogP2.37
Rot. Bonds27

About 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

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 (PubChem CID 59071751) has the molecular formula C35H54N4O11S and a molecular weight of 738.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-(methylamino)propanoate
PubChem CID59071751
Molecular FormulaC35H54N4O11S
Molecular Weight738.90 g/mol
Exact Mass738.35
IUPAC Namemethyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]-3-(methylamino)propanoate
SMILESCNC[C@H](NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)cc1C)C(=O)OC
InChIInChI=1S/C35H54N4O11S/c1-27-23-30(24-28(2)33(27)51(43,44)39-31(25-36-3)34(41)45-4)49-18-8-13-32(40)37-14-9-16-46-19-21-48-22-20-47-17-10-15-38-35(42)50-26-29-11-6-5-7-12-29/h5-7,11-12,23-24,31,36,39H,8-10,13-22,25-26H2,1-4H3,(H,37,40)(H,38,42)/t31-/m0/s1
InChIKeyYSUCFIPZXKDYHF-HKBQPEDESA-N
XLogP2.37
TPSA188.85 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.90
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59033702
methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate
CID 135608378
methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate
CID 20748141
methyl 3-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate
CID 90309830
methyl (2S)-3-(methylamino)-2-[[4-[4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylsulfinamoyl]phenyl]phenyl]sulfinylamino]propanoate
CID 59078135
benzyl N-[(5S)-5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-[3-[2-[2-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]carbamate
CID 89391531
tert-butyl (4S)-5-[2-[4-[4-[[(2S)-1-methoxy-1-oxo-3-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]indazole-5-carbonyl]amino]propan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]ethylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 59656885
methyl 2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[5-(1-amino-4-methylidenecyclohept-2-en-1-yl)pentanoylamino]propanoate
CID 122448747
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
tert-butyl 7-[4-[[2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-methoxy-3-oxopropyl]amino]-4-oxobutyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 122581377
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
(2R)-N-(3-methoxypropyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646042

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC[C@H](NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)cc1C)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is YSUCFIPZXKDYHF-HKBQPEDESA-N. The full InChI is InChI=1S/C35H54N4O11S/c1-27-23-30(24-28(2)33(27)51(43,44)39-31(25-36-3)34(41)45-4)49-18-8-13-32(40)37-14-9-16-46-19-21-48-22-20-47-17-10-15-38-35(42)50-26-29-11-6-5-7-12-29/h5-7,11-12,23-24,31,36,39H,8-10,13-22,25-26H2,1-4H3,(H,37,40)(H,38,42)/t31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 738.90 g/mol, XLogP of 2.37, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59071751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).