prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate

C32H35N3O6 — CID 172908447

IUPACprop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C32H35N3O6/c1-2-19-40-32(39)35-29(30(37)34-23-16-14-22(20-36)15-17-23)13-7-8-18-33-31(38)41-21-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h2-6,9-12,14-17,28-29,36H,1,7-8,13,18-21H2,(H,33,38)(H,34,37)(H,35,39)/t29-/m0/s1
InChIKeyFMDQLHRQTSVFCX-LJAQVGFWSA-N
MW557.65 g/mol
LogP5.11
Rot. Bonds13

About prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate

prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate (PubChem CID 172908447) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate
PubChem CID172908447
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Nameprop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C32H35N3O6/c1-2-19-40-32(39)35-29(30(37)34-23-16-14-22(20-36)15-17-23)13-7-8-18-33-31(38)41-21-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h2-6,9-12,14-17,28-29,36H,1,7-8,13,18-21H2,(H,33,38)(H,34,37)(H,35,39)/t29-/m0/s1
InChIKeyFMDQLHRQTSVFCX-LJAQVGFWSA-N
XLogP5.11
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate (CID 172908447) is prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate is C=CCOC(=O)N[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(CO)cc1.
What is the InChIKey of prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate?
The InChIKey is FMDQLHRQTSVFCX-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-2-19-40-32(39)35-29(30(37)34-23-16-14-22(20-36)15-17-23)13-7-8-18-33-31(38)41-21-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h2-6,9-12,14-17,28-29,36H,1,7-8,13,18-21H2,(H,33,38)(H,34,37)(H,35,39)/t29-/m0/s1.
What are the key properties of prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate?
prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate has a molecular weight of 557.65 g/mol, XLogP of 5.11, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 172908447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).