9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C35H33N3O4 — CID 42632248

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H33N3O4/c39-21-25(18-23-10-2-1-3-11-23)37-34(40)33(19-24-20-36-32-17-9-8-12-26(24)32)38-35(41)42-22-31-29-15-6-4-13-27(29)28-14-5-7-16-30(28)31/h1-17,20,25,31,33,36,39H,18-19,21-22H2,(H,37,40)(H,38,41)/t25-,33+/m1/s1
InChIKeyZAHZPIJEVUKLOA-HPMVVLTCSA-N
MW559.67 g/mol
LogP5.34
Rot. Bonds10

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 42632248) has the molecular formula C35H33N3O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID42632248
Molecular FormulaC35H33N3O4
Molecular Weight559.67 g/mol
Exact Mass559.25
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C35H33N3O4/c39-21-25(18-23-10-2-1-3-11-23)37-34(40)33(19-24-20-36-32-17-9-8-12-26(24)32)38-35(41)42-22-31-29-15-6-4-13-27(29)28-14-5-7-16-30(28)31/h1-17,20,25,31,33,36,39H,18-19,21-22H2,(H,37,40)(H,38,41)/t25-,33+/m1/s1
InChIKeyZAHZPIJEVUKLOA-HPMVVLTCSA-N
XLogP5.34
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 42632248) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is ZAHZPIJEVUKLOA-HPMVVLTCSA-N. The full InChI is InChI=1S/C35H33N3O4/c39-21-25(18-23-10-2-1-3-11-23)37-34(40)33(19-24-20-36-32-17-9-8-12-26(24)32)38-35(41)42-22-31-29-15-6-4-13-27(29)28-14-5-7-16-30(28)31/h1-17,20,25,31,33,36,39H,18-19,21-22H2,(H,37,40)(H,38,41)/t25-,33+/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 559.67 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 42632248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).