methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate

C34H33FN4O7 — CID 70935373

IUPACmethyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc([C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(C)C)oc1-c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C34H33FN4O7/c1-19(2)28(32-39-29(33(42)44-3)30(46-32)25-17-36-26-14-11-22(35)16-24(25)26)38-31(41)27(15-20-9-12-23(40)13-10-20)37-34(43)45-18-21-7-5-4-6-8-21/h4-14,16-17,19,27-28,36,40H,15,18H2,1-3H3,(H,37,43)(H,38,41)/t27-,28-/m0/s1
InChIKeyTYEPTHPTOKFUQN-NSOVKSMOSA-N
MW628.66 g/mol
LogP5.81
Rot. Bonds11

About methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate

methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate (PubChem CID 70935373) has the molecular formula C34H33FN4O7 and a molecular weight of 628.66 g/mol. Its IUPAC name is methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
PubChem CID70935373
Molecular FormulaC34H33FN4O7
Molecular Weight628.66 g/mol
Exact Mass628.23
IUPAC Namemethyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc([C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(C)C)oc1-c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C34H33FN4O7/c1-19(2)28(32-39-29(33(42)44-3)30(46-32)25-17-36-26-14-11-22(35)16-24(25)26)38-31(41)27(15-20-9-12-23(40)13-10-20)37-34(43)45-18-21-7-5-4-6-8-21/h4-14,16-17,19,27-28,36,40H,15,18H2,1-3H3,(H,37,43)(H,38,41)/t27-,28-/m0/s1
InChIKeyTYEPTHPTOKFUQN-NSOVKSMOSA-N
XLogP5.81
TPSA155.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.66
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate (CID 70935373) is methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate is COC(=O)c1nc([C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(C)C)oc1-c1c[nH]c2ccc(F)cc12.
What is the InChIKey of methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate?
The InChIKey is TYEPTHPTOKFUQN-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H33FN4O7/c1-19(2)28(32-39-29(33(42)44-3)30(46-32)25-17-36-26-14-11-22(35)16-24(25)26)38-31(41)27(15-20-9-12-23(40)13-10-20)37-34(43)45-18-21-7-5-4-6-8-21/h4-14,16-17,19,27-28,36,40H,15,18H2,1-3H3,(H,37,43)(H,38,41)/t27-,28-/m0/s1.
What are the key properties of methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate?
methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate has a molecular weight of 628.66 g/mol, XLogP of 5.81, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-fluoro-1H-indol-3-yl)-2-[(1S)-1-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 70935373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).