(2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C42H47N3O12 — CID 10417814

IUPAC(2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1cc(OC)c(C)c(Oc2cc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)ccc2OC)c1
InChIInChI=1S/C42H47N3O12/c1-25-32(53-6)22-29(23-33(25)56-34-21-28(18-19-31(34)52-5)35(38(47)48)45-41(51)57-42(2,3)4)36(39(49)54-7)44-37(46)30(20-26-14-10-8-11-15-26)43-40(50)55-24-27-16-12-9-13-17-27/h8-19,21-23,30,35-36H,20,24H2,1-7H3,(H,43,50)(H,44,46)(H,45,51)(H,47,48)/t30-,35-,36+/m1/s1
InChIKeyAYQSWBHXKVJBFY-GDQCAIRTSA-N
MW785.85 g/mol
LogP6.32
Rot. Bonds16

About (2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 10417814) has the molecular formula C42H47N3O12 and a molecular weight of 785.85 g/mol. Its IUPAC name is (2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID10417814
Molecular FormulaC42H47N3O12
Molecular Weight785.85 g/mol
Exact Mass785.32
IUPAC Name(2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1cc(OC)c(C)c(Oc2cc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)ccc2OC)c1
InChIInChI=1S/C42H47N3O12/c1-25-32(53-6)22-29(23-33(25)56-34-21-28(18-19-31(34)52-5)35(38(47)48)45-41(51)57-42(2,3)4)36(39(49)54-7)44-37(46)30(20-26-14-10-8-11-15-26)43-40(50)55-24-27-16-12-9-13-17-27/h8-19,21-23,30,35-36H,20,24H2,1-7H3,(H,43,50)(H,44,46)(H,45,51)(H,47,48)/t30-,35-,36+/m1/s1
InChIKeyAYQSWBHXKVJBFY-GDQCAIRTSA-N
XLogP6.32
TPSA197.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.85
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

2-methoxyethoxymethyl (2R)-2-[[(2S)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoate
CID 10260066
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
benzyl N-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 73319686
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-dimethoxyphosphoryl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 101262664
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 577450
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl 2-[(3,4-dimethoxyphenyl)-(phenylmethoxycarbonylamino)methyl]prop-2-enoate
CID 102577181
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 10417814) is (2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is COC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1cc(OC)c(C)c(Oc2cc([C@@H](NC(=O)OC(C)(C)C)C(=O)O)ccc2OC)c1.
What is the InChIKey of (2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is AYQSWBHXKVJBFY-GDQCAIRTSA-N. The full InChI is InChI=1S/C42H47N3O12/c1-25-32(53-6)22-29(23-33(25)56-34-21-28(18-19-31(34)52-5)35(38(47)48)45-41(51)57-42(2,3)4)36(39(49)54-7)44-37(46)30(20-26-14-10-8-11-15-26)43-40(50)55-24-27-16-12-9-13-17-27/h8-19,21-23,30,35-36H,20,24H2,1-7H3,(H,43,50)(H,44,46)(H,45,51)(H,47,48)/t30-,35-,36+/m1/s1.
What are the key properties of (2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 785.85 g/mol, XLogP of 6.32, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-methoxy-3-[3-methoxy-5-[(1S)-2-methoxy-2-oxo-1-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-2-methylphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 10417814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).