9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate

C37H37N3O5 — CID 163737843

IUPAC9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
SMILESCC(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1)C(N)=O
InChIInChI=1S/C37H37N3O5/c1-24(35(38)42)39-36(43)27(20-25-12-4-2-5-13-25)22-34(41)33(21-26-14-6-3-7-15-26)40-37(44)45-23-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32/h2-19,24,27,32-33H,20-23H2,1H3,(H2,38,42)(H,39,43)(H,40,44)
InChIKeyLFENQDXBZFWIOK-UHFFFAOYSA-N
MW603.72 g/mol
LogP4.94
Rot. Bonds13

About 9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate (PubChem CID 163737843) has the molecular formula C37H37N3O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
PubChem CID163737843
Molecular FormulaC37H37N3O5
Molecular Weight603.72 g/mol
Exact Mass603.27
IUPAC Name9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
SMILESCC(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1)C(N)=O
InChIInChI=1S/C37H37N3O5/c1-24(35(38)42)39-36(43)27(20-25-12-4-2-5-13-25)22-34(41)33(21-26-14-6-3-7-15-26)40-37(44)45-23-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32/h2-19,24,27,32-33H,20-23H2,1H3,(H2,38,42)(H,39,43)(H,40,44)
InChIKeyLFENQDXBZFWIOK-UHFFFAOYSA-N
XLogP4.94
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoic acid
CID 58061618
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid
CID 164985224
9H-fluoren-9-ylmethyl N-[1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 102250425
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
4-[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[[(2S)-4-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]-3-oxopropyl]benzoic acid
CID 90670491
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11049741
(5S)-5-[[(2R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxohexanoic acid
CID 161463699
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate (CID 163737843) is 9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate is CC(NC(=O)C(CC(=O)C(Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1)C(N)=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is LFENQDXBZFWIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O5/c1-24(35(38)42)39-36(43)27(20-25-12-4-2-5-13-25)22-34(41)33(21-26-14-6-3-7-15-26)40-37(44)45-23-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32/h2-19,24,27,32-33H,20-23H2,1H3,(H2,38,42)(H,39,43)(H,40,44).
What are the key properties of 9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 603.72 g/mol, XLogP of 4.94, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[6-[(1-amino-1-oxopropan-2-yl)amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 163737843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).