methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate

C37H35Cl2FN4O10 — CID 10996366

IUPACmethyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)[C@H](NC(=O)[C@H](Cc1ccc(F)c([N+](=O)[O-])c1)N(C)C(=O)[C@H](NC(=O)Cc1cccc(O)c1)c1cc(Cl)c(OC)c(Cl)c1)c1ccc(OC)cc1
InChIInChI=1S/C37H35Cl2FN4O10/c1-43(36(48)32(23-18-26(38)34(53-3)27(39)19-23)41-31(46)17-20-6-5-7-24(45)14-20)30(16-21-8-13-28(40)29(15-21)44(50)51)35(47)42-33(37(49)54-4)22-9-11-25(52-2)12-10-22/h5-15,18-19,30,32-33,45H,16-17H2,1-4H3,(H,41,46)(H,42,47)/t30-,32+,33+/m0/s1
InChIKeyCXRZNWOWTVSDGE-FCIJAXDVSA-N
MW785.61 g/mol
LogP5.26
Rot. Bonds15

About methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate

methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate (PubChem CID 10996366) has the molecular formula C37H35Cl2FN4O10 and a molecular weight of 785.61 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate
PubChem CID10996366
Molecular FormulaC37H35Cl2FN4O10
Molecular Weight785.61 g/mol
Exact Mass784.17
IUPAC Namemethyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)[C@H](NC(=O)[C@H](Cc1ccc(F)c([N+](=O)[O-])c1)N(C)C(=O)[C@H](NC(=O)Cc1cccc(O)c1)c1cc(Cl)c(OC)c(Cl)c1)c1ccc(OC)cc1
InChIInChI=1S/C37H35Cl2FN4O10/c1-43(36(48)32(23-18-26(38)34(53-3)27(39)19-23)41-31(46)17-20-6-5-7-24(45)14-20)30(16-21-8-13-28(40)29(15-21)44(50)51)35(47)42-33(37(49)54-4)22-9-11-25(52-2)12-10-22/h5-15,18-19,30,32-33,45H,16-17H2,1-4H3,(H,41,46)(H,42,47)/t30-,32+,33+/m0/s1
InChIKeyCXRZNWOWTVSDGE-FCIJAXDVSA-N
XLogP5.26
TPSA186.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.61
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate (CID 10996366) is methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate is COC(=O)[C@H](NC(=O)[C@H](Cc1ccc(F)c([N+](=O)[O-])c1)N(C)C(=O)[C@H](NC(=O)Cc1cccc(O)c1)c1cc(Cl)c(OC)c(Cl)c1)c1ccc(OC)cc1.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate?
The InChIKey is CXRZNWOWTVSDGE-FCIJAXDVSA-N. The full InChI is InChI=1S/C37H35Cl2FN4O10/c1-43(36(48)32(23-18-26(38)34(53-3)27(39)19-23)41-31(46)17-20-6-5-7-24(45)14-20)30(16-21-8-13-28(40)29(15-21)44(50)51)35(47)42-33(37(49)54-4)22-9-11-25(52-2)12-10-22/h5-15,18-19,30,32-33,45H,16-17H2,1-4H3,(H,41,46)(H,42,47)/t30-,32+,33+/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate?
methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate has a molecular weight of 785.61 g/mol, XLogP of 5.26, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-[[(2R)-2-(3,5-dichloro-4-methoxyphenyl)-2-[[2-(3-hydroxyphenyl)acetyl]amino]acetyl]-methylamino]-3-(4-fluoro-3-nitrophenyl)propanoyl]amino]-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 10996366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).