[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate

C42H37N3O5 — CID 46703200

IUPAC[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C42H37N3O5/c46-40(44-31(23-28-13-3-1-4-14-28)26-49-41(47)29-15-5-2-6-16-29)39(24-30-25-43-38-22-12-11-17-32(30)38)45-42(48)50-27-37-35-20-9-7-18-33(35)34-19-8-10-21-36(34)37/h1-22,25,31,37,39,43H,23-24,26-27H2,(H,44,46)(H,45,48)/t31-,39+/m1/s1
InChIKeyLUICTNFMMYPNOT-FADDAYQUSA-N
MW663.77 g/mol
LogP7.20
Rot. Bonds12

About [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate

[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate (PubChem CID 46703200) has the molecular formula C42H37N3O5 and a molecular weight of 663.77 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
PubChem CID46703200
Molecular FormulaC42H37N3O5
Molecular Weight663.77 g/mol
Exact Mass663.27
IUPAC Name[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C42H37N3O5/c46-40(44-31(23-28-13-3-1-4-14-28)26-49-41(47)29-15-5-2-6-16-29)39(24-30-25-43-38-22-12-11-17-32(30)38)45-42(48)50-27-37-35-20-9-7-18-33(35)34-19-8-10-21-36(34)37/h1-22,25,31,37,39,43H,23-24,26-27H2,(H,44,46)(H,45,48)/t31-,39+/m1/s1
InChIKeyLUICTNFMMYPNOT-FADDAYQUSA-N
XLogP7.20
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.77
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate?
The IUPAC name of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate (CID 46703200) is [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate.
What is the SMILES notation for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate?
The canonical SMILES for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate?
The InChIKey is LUICTNFMMYPNOT-FADDAYQUSA-N. The full InChI is InChI=1S/C42H37N3O5/c46-40(44-31(23-28-13-3-1-4-14-28)26-49-41(47)29-15-5-2-6-16-29)39(24-30-25-43-38-22-12-11-17-32(30)38)45-42(48)50-27-37-35-20-9-7-18-33(35)34-19-8-10-21-36(34)37/h1-22,25,31,37,39,43H,23-24,26-27H2,(H,44,46)(H,45,48)/t31-,39+/m1/s1.
What are the key properties of [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate?
[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate has a molecular weight of 663.77 g/mol, XLogP of 7.20, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] benzoate is sourced from PubChem (CID 46703200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).