9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate

C35H43N3O7 — CID 169091368

IUPAC9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCCOC(CN(Cc1ccc(OC)cc1)C(=O)C(C)NC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21)OCC
InChIInChI=1S/C35H43N3O7/c1-5-43-33(44-6-2)22-38(21-25-15-17-26(42-4)18-16-25)34(40)24(3)37-32(39)19-20-36-35(41)45-23-31-29-13-9-7-11-27(29)28-12-8-10-14-30(28)31/h7-18,24,31,33H,5-6,19-23H2,1-4H3,(H,36,41)(H,37,39)
InChIKeyFAAYLPSWLIVBBU-UHFFFAOYSA-N
MW617.74 g/mol
LogP4.86
Rot. Bonds16

About 9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 169091368) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate
PubChem CID169091368
Molecular FormulaC35H43N3O7
Molecular Weight617.74 g/mol
Exact Mass617.31
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCCOC(CN(Cc1ccc(OC)cc1)C(=O)C(C)NC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21)OCC
InChIInChI=1S/C35H43N3O7/c1-5-43-33(44-6-2)22-38(21-25-15-17-26(42-4)18-16-25)34(40)24(3)37-32(39)19-20-36-35(41)45-23-31-29-13-9-7-11-27(29)28-12-8-10-14-30(28)31/h7-18,24,31,33H,5-6,19-23H2,1-4H3,(H,36,41)(H,37,39)
InChIKeyFAAYLPSWLIVBBU-UHFFFAOYSA-N
XLogP4.86
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.74
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid
CID 122173539
9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl(naphthalen-2-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 138469493
9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 138469585
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
9H-fluoren-9-ylmethyl N-[1-[2,2-diethoxyethyl(quinolin-8-ylmethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 67447641
9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3,3-diphenylpropyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 138469469
tert-butyl N-[(5S)-6-[benzyl(2,2-dimethoxyethyl)amino]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
CID 138469574
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid
CID 155892361
9H-fluoren-9-ylmethyl N-[3-oxo-5-(prop-1-en-2-ylamino)pentan-2-yl]carbamate
CID 157366571
(2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 172641445
9H-fluoren-9-ylmethyl N-[1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 15549270
methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate
CID 140829695

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate (CID 169091368) is 9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate is CCOC(CN(Cc1ccc(OC)cc1)C(=O)C(C)NC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21)OCC.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is FAAYLPSWLIVBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O7/c1-5-43-33(44-6-2)22-38(21-25-15-17-26(42-4)18-16-25)34(40)24(3)37-32(39)19-20-36-35(41)45-23-31-29-13-9-7-11-27(29)28-12-8-10-14-30(28)31/h7-18,24,31,33H,5-6,19-23H2,1-4H3,(H,36,41)(H,37,39).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 617.74 g/mol, XLogP of 4.86, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-[[1-[2,2-diethoxyethyl-[(4-methoxyphenyl)methyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 169091368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).