ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate

C43H51N3O8S — CID 87914401

IUPACethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1ccc(C2CCC(N(Cc3ccccc3)C[C@H](O)COc3ccc(OCc4ccccc4)c(N=S(=O)=O)c3)CC2)cc1)C(C)C
InChIInChI=1S/C43H51N3O8S/c1-4-52-43(49)41(30(2)3)44-42(48)35-17-15-33(16-18-35)34-19-21-36(22-20-34)46(26-31-11-7-5-8-12-31)27-37(47)29-53-38-23-24-40(39(25-38)45-55(50)51)54-28-32-13-9-6-10-14-32/h5-18,23-25,30,34,36-37,41,47H,4,19-22,26-29H2,1-3H3,(H,44,48)/t34?,36?,37-,41-/m0/s1
InChIKeyYIZRZCPFYVTDAU-RBNVXWMUSA-N
MW769.96 g/mol
LogP7.25
Rot. Bonds18

About ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate

ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate (PubChem CID 87914401) has the molecular formula C43H51N3O8S and a molecular weight of 769.96 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate
PubChem CID87914401
Molecular FormulaC43H51N3O8S
Molecular Weight769.96 g/mol
Exact Mass769.34
IUPAC Nameethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NC(=O)c1ccc(C2CCC(N(Cc3ccccc3)C[C@H](O)COc3ccc(OCc4ccccc4)c(N=S(=O)=O)c3)CC2)cc1)C(C)C
InChIInChI=1S/C43H51N3O8S/c1-4-52-43(49)41(30(2)3)44-42(48)35-17-15-33(16-18-35)34-19-21-36(22-20-34)46(26-31-11-7-5-8-12-31)27-37(47)29-53-38-23-24-40(39(25-38)45-55(50)51)54-28-32-13-9-6-10-14-32/h5-18,23-25,30,34,36-37,41,47H,4,19-22,26-29H2,1-3H3,(H,44,48)/t34?,36?,37-,41-/m0/s1
InChIKeyYIZRZCPFYVTDAU-RBNVXWMUSA-N
XLogP7.25
TPSA143.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.96
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 69198025
[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate
CID 87802355
4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid
CID 11444477
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
1-[cyclopropyl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 24714099
(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93160470
1-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007609
2-[[6-[benzyl-[(2S)-2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]-N-butylacetamide
CID 57028317
N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55943138
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
N-[1-[benzyl(cyclopropyl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 112812559

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate (CID 87914401) is ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](NC(=O)c1ccc(C2CCC(N(Cc3ccccc3)C[C@H](O)COc3ccc(OCc4ccccc4)c(N=S(=O)=O)c3)CC2)cc1)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate?
The InChIKey is YIZRZCPFYVTDAU-RBNVXWMUSA-N. The full InChI is InChI=1S/C43H51N3O8S/c1-4-52-43(49)41(30(2)3)44-42(48)35-17-15-33(16-18-35)34-19-21-36(22-20-34)46(26-31-11-7-5-8-12-31)27-37(47)29-53-38-23-24-40(39(25-38)45-55(50)51)54-28-32-13-9-6-10-14-32/h5-18,23-25,30,34,36-37,41,47H,4,19-22,26-29H2,1-3H3,(H,44,48)/t34?,36?,37-,41-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate?
ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate has a molecular weight of 769.96 g/mol, XLogP of 7.25, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-[4-[benzyl-[(2S)-2-hydroxy-3-[4-phenylmethoxy-3-(sulfonylamino)phenoxy]propyl]amino]cyclohexyl]benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 87914401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).