tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane

C50H56N4O8S — CID 157150143

IUPACtert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane
SMILESC.C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)NOCc3ccccc3)c2)ccc2ccccc12.S
InChIInChI=1S/C49H50N4O8.CH4.H2S/c1-5-29-58-41-26-24-34-17-9-11-21-38(34)44(41)45-39-22-12-10-18-35(39)25-27-42(45)59-32-43(54)52-40(23-14-28-50-48(57)61-49(2,3)4)47(56)51-37-20-13-19-36(30-37)46(55)53-60-31-33-15-7-6-8-16-33;;/h5-13,15-22,24-27,30,40H,1,14,23,28-29,31-32H2,2-4H3,(H,50,57)(H,51,56)(H,52,54)(H,53,55);1H4;1H2/t40-;;/m1../s1
InChIKeyALDWDCJIVCADFZ-AGYFHCNHSA-N
MW873.09 g/mol
LogP9.64
Rot. Bonds18

About tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane

tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane (PubChem CID 157150143) has the molecular formula C50H56N4O8S and a molecular weight of 873.09 g/mol. Its IUPAC name is tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane
PubChem CID157150143
Molecular FormulaC50H56N4O8S
Molecular Weight873.09 g/mol
Exact Mass872.38
IUPAC Nametert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane
SMILESC.C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)NOCc3ccccc3)c2)ccc2ccccc12.S
InChIInChI=1S/C49H50N4O8.CH4.H2S/c1-5-29-58-41-26-24-34-17-9-11-21-38(34)44(41)45-39-22-12-10-18-35(39)25-27-42(45)59-32-43(54)52-40(23-14-28-50-48(57)61-49(2,3)4)47(56)51-37-20-13-19-36(30-37)46(55)53-60-31-33-15-7-6-8-16-33;;/h5-13,15-22,24-27,30,40H,1,14,23,28-29,31-32H2,2-4H3,(H,50,57)(H,51,56)(H,52,54)(H,53,55);1H4;1H2/t40-;;/m1../s1
InChIKeyALDWDCJIVCADFZ-AGYFHCNHSA-N
XLogP9.64
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.09
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate
CID 163462104
diaminomethylidene-[(4R)-5-oxo-5-(3-phenylmethoxycarbonylanilino)-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]azanium
CID 135985620
methyl 3-[[(2R)-5-amino-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentanoyl]amino]benzoate
CID 59860590
benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane
CID 157096300
[(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium
CID 58560549
(2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 54771145
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
[(4R)-4-[[(2R)-6-azaniumyl-2-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]hexanoyl]amino]-5-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
CID 135985647
CID 159556037
CID 159556037
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928
azane;[3-[[(2S)-2-(3-chloropropyl)-4-oxo-5-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypentanoyl]amino]phenyl]methyl formate
CID 158101891
benzyl (2R)-2-[[(2R)-2-[[2-acetamido-3-[3-methoxy-4-(2-methoxy-3-prop-2-enylnaphthalen-1-yl)naphthalen-2-yl]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pent-4-enoate
CID 89044847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane?
The IUPAC name of tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane (CID 157150143) is tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane.
What is the SMILES notation for tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane?
The canonical SMILES for tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane is C.C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@H](CCCNC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)NOCc3ccccc3)c2)ccc2ccccc12.S.
What is the InChIKey of tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane?
The InChIKey is ALDWDCJIVCADFZ-AGYFHCNHSA-N. The full InChI is InChI=1S/C49H50N4O8.CH4.H2S/c1-5-29-58-41-26-24-34-17-9-11-21-38(34)44(41)45-39-22-12-10-18-35(39)25-27-42(45)59-32-43(54)52-40(23-14-28-50-48(57)61-49(2,3)4)47(56)51-37-20-13-19-36(30-37)46(55)53-60-31-33-15-7-6-8-16-33;;/h5-13,15-22,24-27,30,40H,1,14,23,28-29,31-32H2,2-4H3,(H,50,57)(H,51,56)(H,52,54)(H,53,55);1H4;1H2/t40-;;/m1../s1.
What are the key properties of tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane?
tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane has a molecular weight of 873.09 g/mol, XLogP of 9.64, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane is sourced from PubChem (CID 157150143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).