dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate

C40H44Cl2N2O5 — CID 157155298

IUPACdichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate
SMILESCC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21.CCC(=O)OCC1c2ccccc2-c2ccccc21.ClCCl
InChIInChI=1S/C22H26N2O3.C17H16O2.CH2Cl2/c1-15(25)21(12-6-7-13-23)24-22(26)27-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20;1-2-17(18)19-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;2-1-3/h2-5,8-11,20-21H,6-7,12-14,23H2,1H3,(H,24,26);3-10,16H,2,11H2,1H3;1H2/t21-;;/m0../s1
InChIKeyALSTVBFGMLSXCJ-FGJQBABTSA-N
MW703.71 g/mol
LogP8.79
Rot. Bonds11

About dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate

dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate (PubChem CID 157155298) has the molecular formula C40H44Cl2N2O5 and a molecular weight of 703.71 g/mol. Its IUPAC name is dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate.

Molecular Properties

Compound Namedichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate
PubChem CID157155298
Molecular FormulaC40H44Cl2N2O5
Molecular Weight703.71 g/mol
Exact Mass702.26
IUPAC Namedichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate
SMILESCC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21.CCC(=O)OCC1c2ccccc2-c2ccccc21.ClCCl
InChIInChI=1S/C22H26N2O3.C17H16O2.CH2Cl2/c1-15(25)21(12-6-7-13-23)24-22(26)27-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20;1-2-17(18)19-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;2-1-3/h2-5,8-11,20-21H,6-7,12-14,23H2,1H3,(H,24,26);3-10,16H,2,11H2,1H3;1H2/t21-;;/m0../s1
InChIKeyALSTVBFGMLSXCJ-FGJQBABTSA-N
XLogP8.79
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.71
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 118912877
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
[(6S)-10-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxodecan-4-yl] formate
CID 173235018
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480446
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480433
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
9H-fluoren-9-ylmethyl N-[6-(2,6-dioxoheptan-3-ylamino)-2,6-dioxohexan-3-yl]carbamate
CID 165091322
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]carbamate
CID 176902963
9H-fluoren-9-ylmethyl N-[(3S)-7-(3-methoxypropanoylamino)-2-oxoheptan-3-yl]carbamate
CID 157108550
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-oxohexan-2-yl]carbamate
CID 124582995
9H-fluoren-9-ylmethyl N-[(2S)-6-amino-1-[4-(aminomethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 86610151

Frequently Asked Questions

What is the IUPAC name of dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate?
The IUPAC name of dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate (CID 157155298) is dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate.
What is the SMILES notation for dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate?
The canonical SMILES for dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate is CC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21.CCC(=O)OCC1c2ccccc2-c2ccccc21.ClCCl.
What is the InChIKey of dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate?
The InChIKey is ALSTVBFGMLSXCJ-FGJQBABTSA-N. The full InChI is InChI=1S/C22H26N2O3.C17H16O2.CH2Cl2/c1-15(25)21(12-6-7-13-23)24-22(26)27-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20;1-2-17(18)19-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;2-1-3/h2-5,8-11,20-21H,6-7,12-14,23H2,1H3,(H,24,26);3-10,16H,2,11H2,1H3;1H2/t21-;;/m0../s1.
What are the key properties of dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate?
dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate has a molecular weight of 703.71 g/mol, XLogP of 8.79, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;9H-fluoren-9-ylmethyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate;9H-fluoren-9-ylmethyl propanoate is sourced from PubChem (CID 157155298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).