methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate

C46H61N5O10S — CID 10260071

IUPACmethyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate
SMILESCOC(=O)CCC(=O)C(CCCC/C(N)=N\S(=O)(=O)c1c(C)cc(OC)c(C)c1C)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H61N5O10S/c1-29-28-37(59-7)30(2)31(3)42(29)62(57,58)50-38(47)24-16-15-22-34(36(52)25-26-39(53)60-8)48-43(54)35-23-17-27-51(35)44(55)41(49-45(56)61-46(4,5)6)40(32-18-11-9-12-19-32)33-20-13-10-14-21-33/h9-14,18-21,28,34-35,40-41H,15-17,22-27H2,1-8H3,(H2,47,50)(H,48,54)(H,49,56)/t34?,35-,41?/m0/s1
InChIKeyKJDWOCHTMCGFNX-HHAHSJDSSA-N
MW876.09 g/mol
LogP5.95
Rot. Bonds19

About methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate

methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate (PubChem CID 10260071) has the molecular formula C46H61N5O10S and a molecular weight of 876.09 g/mol. Its IUPAC name is methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate.

Molecular Properties

Compound Namemethyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate
PubChem CID10260071
Molecular FormulaC46H61N5O10S
Molecular Weight876.09 g/mol
Exact Mass875.41
IUPAC Namemethyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate
SMILESCOC(=O)CCC(=O)C(CCCC/C(N)=N\S(=O)(=O)c1c(C)cc(OC)c(C)c1C)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C46H61N5O10S/c1-29-28-37(59-7)30(2)31(3)42(29)62(57,58)50-38(47)24-16-15-22-34(36(52)25-26-39(53)60-8)48-43(54)35-23-17-27-51(35)44(55)41(49-45(56)61-46(4,5)6)40(32-18-11-9-12-19-32)33-20-13-10-14-21-33/h9-14,18-21,28,34-35,40-41H,15-17,22-27H2,1-8H3,(H2,47,50)(H,48,54)(H,49,56)/t34?,35-,41?/m0/s1
InChIKeyKJDWOCHTMCGFNX-HHAHSJDSSA-N
XLogP5.95
TPSA212.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.09
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate with MolForge

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Related Compounds

methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 142641996
tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 10440286
(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 154944786
tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
CID 173284711
(2S)-5-[[amino-[(4-methoxy-2,3,5,6-tetramethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[2-(9H-fluoren-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10101947
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
(2S)-2-[[(2R)-1-[(2R)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 124595750
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 99650647
methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate
CID 142641995
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022

Frequently Asked Questions

What is the IUPAC name of methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate?
The IUPAC name of methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate (CID 10260071) is methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate.
What is the SMILES notation for methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate?
The canonical SMILES for methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate is COC(=O)CCC(=O)C(CCCC/C(N)=N\S(=O)(=O)c1c(C)cc(OC)c(C)c1C)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate?
The InChIKey is KJDWOCHTMCGFNX-HHAHSJDSSA-N. The full InChI is InChI=1S/C46H61N5O10S/c1-29-28-37(59-7)30(2)31(3)42(29)62(57,58)50-38(47)24-16-15-22-34(36(52)25-26-39(53)60-8)48-43(54)35-23-17-27-51(35)44(55)41(49-45(56)61-46(4,5)6)40(32-18-11-9-12-19-32)33-20-13-10-14-21-33/h9-14,18-21,28,34-35,40-41H,15-17,22-27H2,1-8H3,(H2,47,50)(H,48,54)(H,49,56)/t34?,35-,41?/m0/s1.
What are the key properties of methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate?
methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate has a molecular weight of 876.09 g/mol, XLogP of 5.95, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate is sourced from PubChem (CID 10260071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).