benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid

C24H27Cl2F3N6O5S — CID 159137107

IUPACbenzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid
SMILESNCCCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1.O=C(O)C(F)(F)F.[H][H]
InChIInChI=1S/C22H24Cl2N6O3S.C2HF3O2.H2/c23-16-9-6-10-17(24)20(16)34-21-27-29-30(28-21)13-19(31)18(11-4-5-12-25)26-22(32)33-14-15-7-2-1-3-8-15;3-2(4,5)1(6)7;/h1-3,6-10,18H,4-5,11-14,25H2,(H,26,32);(H,6,7);1H
InChIKeyZCCJCQUZQWZKKS-UHFFFAOYSA-N
MW639.48 g/mol
LogP5.00
Rot. Bonds12

About benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid

benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid (PubChem CID 159137107) has the molecular formula C24H27Cl2F3N6O5S and a molecular weight of 639.48 g/mol. Its IUPAC name is benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid
PubChem CID159137107
Molecular FormulaC24H27Cl2F3N6O5S
Molecular Weight639.48 g/mol
Exact Mass638.11
IUPAC Namebenzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid
SMILESNCCCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1.O=C(O)C(F)(F)F.[H][H]
InChIInChI=1S/C22H24Cl2N6O3S.C2HF3O2.H2/c23-16-9-6-10-17(24)20(16)34-21-27-29-30(28-21)13-19(31)18(11-4-5-12-25)26-22(32)33-14-15-7-2-1-3-8-15;3-2(4,5)1(6)7;/h1-3,6-10,18H,4-5,11-14,25H2,(H,26,32);(H,6,7);1H
InChIKeyZCCJCQUZQWZKKS-UHFFFAOYSA-N
XLogP5.00
TPSA162.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.48
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]carbamate
CID 22473026
5-[5-(3,5-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285477
3-(2-cyclohexylethoxycarbonylamino)-5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-4-oxopentanoic acid
CID 22614770
5-[5-(4-aminophenyl)sulfanyltetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 23285527
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18726208
5-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-3-[2-(4-hydroxyphenyl)ethylsulfanylcarbonylamino]-4-oxopentanoic acid
CID 22614522
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
5-[5-(2-chloro-5-methylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54209336
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
S-(2-methoxyethyl) N-[1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate
CID 18726466
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid (CID 159137107) is benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid is NCCCCC(NC(=O)OCc1ccccc1)C(=O)Cn1nnc(Sc2c(Cl)cccc2Cl)n1.O=C(O)C(F)(F)F.[H][H].
What is the InChIKey of benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid?
The InChIKey is ZCCJCQUZQWZKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O3S.C2HF3O2.H2/c23-16-9-6-10-17(24)20(16)34-21-27-29-30(28-21)13-19(31)18(11-4-5-12-25)26-22(32)33-14-15-7-2-1-3-8-15;3-2(4,5)1(6)7;/h1-3,6-10,18H,4-5,11-14,25H2,(H,26,32);(H,6,7);1H.
What are the key properties of benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid?
benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid has a molecular weight of 639.48 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-amino-1-[5-(2,6-dichlorophenyl)sulfanyltetrazol-2-yl]-2-oxoheptan-3-yl]carbamate;molecular hydrogen;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159137107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).