4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid

C35H49N3O13 — CID 167109823

IUPAC4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid
SMILESC=CC(=O)N[C@@H](Cc1ccc(NC(=O)OCCOCCOCCOCCOCCOCCOCCOC)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C35H49N3O13/c1-3-32(39)38-31(33(40)36-29-10-6-28(7-11-29)34(41)42)26-27-4-8-30(9-5-27)37-35(43)51-25-24-50-23-22-49-21-20-48-19-18-47-17-16-46-15-14-45-13-12-44-2/h3-11,31H,1,12-26H2,2H3,(H,36,40)(H,37,43)(H,38,39)(H,41,42)/t31-/m0/s1
InChIKeyMBICGFINTAFMDY-HKBQPEDESA-N
MW719.78 g/mol
LogP2.53
Rot. Bonds29

About 4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid

4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid (PubChem CID 167109823) has the molecular formula C35H49N3O13 and a molecular weight of 719.78 g/mol. Its IUPAC name is 4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid
PubChem CID167109823
Molecular FormulaC35H49N3O13
Molecular Weight719.78 g/mol
Exact Mass719.33
IUPAC Name4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid
SMILESC=CC(=O)N[C@@H](Cc1ccc(NC(=O)OCCOCCOCCOCCOCCOCCOCCOC)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C35H49N3O13/c1-3-32(39)38-31(33(40)36-29-10-6-28(7-11-29)34(41)42)26-27-4-8-30(9-5-27)37-35(43)51-25-24-50-23-22-49-21-20-48-19-18-47-17-16-46-15-14-45-13-12-44-2/h3-11,31H,1,12-26H2,2H3,(H,36,40)(H,37,43)(H,38,39)(H,41,42)/t31-/m0/s1
InChIKeyMBICGFINTAFMDY-HKBQPEDESA-N
XLogP2.53
TPSA198.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.78
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514016
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514033
4-[[2-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[4-(2-methoxyethoxycarbonylamino)phenyl]propanoyl]amino]benzoic acid
CID 175514042
tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 175514026
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]benzoic acid
CID 139533437
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
4-[[3-(4-aminophenyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoyl]amino]-N-hydroxybenzamide
CID 146469741
(2S)-2-(phenylmethoxymethylamino)-3-[4-(prop-2-enoylamino)phenyl]propanoic acid
CID 71450339
2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
ethane;2-[(4-ethylphenyl)carbamoyloxy]ethyl prop-2-enoate
CID 156746910
(2R)-2-acetamido-N-(4-acetylphenyl)-3-phenylpropanamide
CID 59916110

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid (CID 167109823) is 4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid is C=CC(=O)N[C@@H](Cc1ccc(NC(=O)OCCOCCOCCOCCOCCOCCOCCOC)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid?
The InChIKey is MBICGFINTAFMDY-HKBQPEDESA-N. The full InChI is InChI=1S/C35H49N3O13/c1-3-32(39)38-31(33(40)36-29-10-6-28(7-11-29)34(41)42)26-27-4-8-30(9-5-27)37-35(43)51-25-24-50-23-22-49-21-20-48-19-18-47-17-16-46-15-14-45-13-12-44-2/h3-11,31H,1,12-26H2,2H3,(H,36,40)(H,37,43)(H,38,39)(H,41,42)/t31-/m0/s1.
What are the key properties of 4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid?
4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid has a molecular weight of 719.78 g/mol, XLogP of 2.53, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]phenyl]-2-(prop-2-enoylamino)propanoyl]amino]benzoic acid is sourced from PubChem (CID 167109823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).