9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid

C30H31Cl2F3N2O4 — CID 67558158

IUPAC9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@H](N)CN(Cc1cccc(Cl)c1Cl)C(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30Cl2N2O2.C2HF3O2/c1-3-18(2)26(31)16-32(15-19-9-8-14-25(29)27(19)30)28(33)34-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24;3-2(4,5)1(6)7/h4-14,18,24,26H,3,15-17,31H2,1-2H3;(H,6,7)/t18-,26+;/m0./s1
InChIKeyRYWQBZRBKHSELU-RJEJWSCMSA-N
MW611.49 g/mol
LogP7.75
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid

9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 67558158) has the molecular formula C30H31Cl2F3N2O4 and a molecular weight of 611.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID67558158
Molecular FormulaC30H31Cl2F3N2O4
Molecular Weight611.49 g/mol
Exact Mass610.16
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@H](N)CN(Cc1cccc(Cl)c1Cl)C(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30Cl2N2O2.C2HF3O2/c1-3-18(2)26(31)16-32(15-19-9-8-14-25(29)27(19)30)28(33)34-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24;3-2(4,5)1(6)7/h4-14,18,24,26H,3,15-17,31H2,1-2H3;(H,6,7)/t18-,26+;/m0./s1
InChIKeyRYWQBZRBKHSELU-RJEJWSCMSA-N
XLogP7.75
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.49
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid (CID 67558158) is 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@H](N)CN(Cc1cccc(Cl)c1Cl)C(=O)OCC1c2ccccc2-c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is RYWQBZRBKHSELU-RJEJWSCMSA-N. The full InChI is InChI=1S/C28H30Cl2N2O2.C2HF3O2/c1-3-18(2)26(31)16-32(15-19-9-8-14-25(29)27(19)30)28(33)34-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24;3-2(4,5)1(6)7/h4-14,18,24,26H,3,15-17,31H2,1-2H3;(H,6,7)/t18-,26+;/m0./s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid?
9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 611.49 g/mol, XLogP of 7.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S,3S)-2-amino-3-methylpentyl]-N-[(2,3-dichlorophenyl)methyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67558158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).