9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

C32H35N5O6 — CID 101420786

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCNC(=O)NCN=C=O)cc1
InChIInChI=1S/C32H35N5O6/c1-32(2,3)43-22-14-12-21(13-15-22)16-28(29(39)34-19-36-30(40)35-18-33-20-38)37-31(41)42-17-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-15,27-28H,16-19H2,1-3H3,(H,34,39)(H,37,41)(H2,35,36,40)/t28-/m0/s1
InChIKeyHTUDATFQEQTQRV-NDEPHWFRSA-N
MW585.66 g/mol
LogP3.98
Rot. Bonds11

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 101420786) has the molecular formula C32H35N5O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
PubChem CID101420786
Molecular FormulaC32H35N5O6
Molecular Weight585.66 g/mol
Exact Mass585.26
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCNC(=O)NCN=C=O)cc1
InChIInChI=1S/C32H35N5O6/c1-32(2,3)43-22-14-12-21(13-15-22)16-28(29(39)34-19-36-30(40)35-18-33-20-38)37-31(41)42-17-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-15,27-28H,16-19H2,1-3H3,(H,34,39)(H,37,41)(H2,35,36,40)/t28-/m0/s1
InChIKeyHTUDATFQEQTQRV-NDEPHWFRSA-N
XLogP3.98
TPSA147.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922917
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922934
2-[[1-[2-(9H-fluoren-9-ylmethoxycarbonyl)hydrazinyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid
CID 24969540
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid
CID 175828792
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
CID 129011257
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid;methyl 2-aminoheptanoate;methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91563151
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
(2S)-2-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 171316527
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoic acid
CID 171366002
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-phenylpropan-2-yloxy)phenyl]propanoic acid;methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 159923012

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate (CID 101420786) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCNC(=O)NCN=C=O)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is HTUDATFQEQTQRV-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H35N5O6/c1-32(2,3)43-22-14-12-21(13-15-22)16-28(29(39)34-19-36-30(40)35-18-33-20-38)37-31(41)42-17-27-25-10-6-4-8-23(25)24-9-5-7-11-26(24)27/h4-15,27-28H,16-19H2,1-3H3,(H,34,39)(H,37,41)(H2,35,36,40)/t28-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 585.66 g/mol, XLogP of 3.98, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[(isocyanatomethylcarbamoylamino)methylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 101420786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).