(3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

C33H39FN4O11 — CID 162418287

IUPAC(3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)c(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C33H39FN4O11/c1-33(2,3)49-32(47)35-14-8-7-11-22(31(46)48-4)36-27(42)23(17-26(40)41)37-28(43)24(16-18-12-13-25(39)21(34)15-18)38-29(44)19-9-5-6-10-20(19)30(38)45/h5-6,9-10,12-13,15,22-24,39H,7-8,11,14,16-17H2,1-4H3,(H,35,47)(H,36,42)(H,37,43)(H,40,41)/t22-,23-,24-/m0/s1
InChIKeyQQQRVYVRTKPMNN-HJOGWXRNSA-N
MW686.69 g/mol
LogP2.05
Rot. Bonds15

About (3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 162418287) has the molecular formula C33H39FN4O11 and a molecular weight of 686.69 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
PubChem CID162418287
Molecular FormulaC33H39FN4O11
Molecular Weight686.69 g/mol
Exact Mass686.26
IUPAC Name(3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)c(F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C33H39FN4O11/c1-33(2,3)49-32(47)35-14-8-7-11-22(31(46)48-4)36-27(42)23(17-26(40)41)37-28(43)24(16-18-12-13-25(39)21(34)15-18)38-29(44)19-9-5-6-10-20(19)30(38)45/h5-6,9-10,12-13,15,22-24,39H,7-8,11,14,16-17H2,1-4H3,(H,35,47)(H,36,42)(H,37,43)(H,40,41)/t22-,23-,24-/m0/s1
InChIKeyQQQRVYVRTKPMNN-HJOGWXRNSA-N
XLogP2.05
TPSA217.74 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.69
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 162418287) is (3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)c(F)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QQQRVYVRTKPMNN-HJOGWXRNSA-N. The full InChI is InChI=1S/C33H39FN4O11/c1-33(2,3)49-32(47)35-14-8-7-11-22(31(46)48-4)36-27(42)23(17-26(40)41)37-28(43)24(16-18-12-13-25(39)21(34)15-18)38-29(44)19-9-5-6-10-20(19)30(38)45/h5-6,9-10,12-13,15,22-24,39H,7-8,11,14,16-17H2,1-4H3,(H,35,47)(H,36,42)(H,37,43)(H,40,41)/t22-,23-,24-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 686.69 g/mol, XLogP of 2.05, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 162418287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).