methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C31H44N4O10S — CID 59033702

IUPACmethyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C31H44N4O10S/c1-21-17-24(43-16-10-13-26(36)32-14-15-33-29(38)44-20-23-11-8-7-9-12-23)18-22(2)27(21)46(40,41)35-25(28(37)42-6)19-34-30(39)45-31(3,4)5/h7-9,11-12,17-18,25,35H,10,13-16,19-20H2,1-6H3,(H,32,36)(H,33,38)(H,34,39)/t25-/m0/s1
InChIKeyNIOJNRVBAOUYHE-VWLOTQADSA-N
MW664.78 g/mol
LogP2.85
Rot. Bonds16

About methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 59033702) has the molecular formula C31H44N4O10S and a molecular weight of 664.78 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID59033702
Molecular FormulaC31H44N4O10S
Molecular Weight664.78 g/mol
Exact Mass664.28
IUPAC Namemethyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C31H44N4O10S/c1-21-17-24(43-16-10-13-26(36)32-14-15-33-29(38)44-20-23-11-8-7-9-12-23)18-22(2)27(21)46(40,41)35-25(28(37)42-6)19-34-30(39)45-31(3,4)5/h7-9,11-12,17-18,25,35H,10,13-16,19-20H2,1-6H3,(H,32,36)(H,33,38)(H,34,39)/t25-/m0/s1
InChIKeyNIOJNRVBAOUYHE-VWLOTQADSA-N
XLogP2.85
TPSA187.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.78
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

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
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
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 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
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
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate
CID 142000999
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenoxy]butanoate
CID 59750553
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 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) is methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C.
What is the InChIKey of methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NIOJNRVBAOUYHE-VWLOTQADSA-N. The full InChI is InChI=1S/C31H44N4O10S/c1-21-17-24(43-16-10-13-26(36)32-14-15-33-29(38)44-20-23-11-8-7-9-12-23)18-22(2)27(21)46(40,41)35-25(28(37)42-6)19-34-30(39)45-31(3,4)5/h7-9,11-12,17-18,25,35H,10,13-16,19-20H2,1-6H3,(H,32,36)(H,33,38)(H,34,39)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 664.78 g/mol, XLogP of 2.85, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 59033702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).