(4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate

C40H34N2O5 — CID 71311538

IUPAC(4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(OCc2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H34N2O5/c43-39(46-25-28-18-20-30(21-19-28)45-24-27-10-2-1-3-11-27)38(22-29-23-41-37-17-9-8-12-31(29)37)42-40(44)47-26-36-34-15-6-4-13-32(34)33-14-5-7-16-35(33)36/h1-21,23,36,38,41H,22,24-26H2,(H,42,44)/t38-/m1/s1
InChIKeyCOJPEKNKBKOTKF-KXQOOQHDSA-N
MW622.72 g/mol
LogP7.94
Rot. Bonds11

About (4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate

(4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 71311538) has the molecular formula C40H34N2O5 and a molecular weight of 622.72 g/mol. Its IUPAC name is (4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID71311538
Molecular FormulaC40H34N2O5
Molecular Weight622.72 g/mol
Exact Mass622.25
IUPAC Name(4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(OCc2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H34N2O5/c43-39(46-25-28-18-20-30(21-19-28)45-24-27-10-2-1-3-11-27)38(22-29-23-41-37-17-9-8-12-31(29)37)42-40(44)47-26-36-34-15-6-4-13-32(34)33-14-5-7-16-35(33)36/h1-21,23,36,38,41H,22,24-26H2,(H,42,44)/t38-/m1/s1
InChIKeyCOJPEKNKBKOTKF-KXQOOQHDSA-N
XLogP7.94
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.72
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 98071988
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309446
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309445
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 11006463
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 170881860
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42630937
(2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 165341076
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
CID 6734109
9H-fluoren-9-ylmethyl N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 71024265
benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 10723737

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate (CID 71311538) is (4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate is O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(OCc2ccccc2)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is COJPEKNKBKOTKF-KXQOOQHDSA-N. The full InChI is InChI=1S/C40H34N2O5/c43-39(46-25-28-18-20-30(21-19-28)45-24-27-10-2-1-3-11-27)38(22-29-23-41-37-17-9-8-12-31(29)37)42-40(44)47-26-36-34-15-6-4-13-32(34)33-14-5-7-16-35(33)36/h1-21,23,36,38,41H,22,24-26H2,(H,42,44)/t38-/m1/s1.
What are the key properties of (4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate?
(4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 622.72 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 71311538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).