[(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane

C48H58Cl4F2N12O8S2 — CID 160572025

IUPAC[(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCN)COC(=O)Nc1ccc(Cl)cn1.CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCN1C(=O)c2ccccc2C1=O)COC(=O)Nc1ccc(Cl)cn1.NN.S.S
InChIInChI=1S/C28H26Cl2FN5O5.C20H24Cl2FN5O3.H4N2.2H2S/c1-35(27(39)33-14-17-6-4-10-22(31)24(17)30)19(16-41-28(40)34-23-12-11-18(29)15-32-23)7-5-13-36-25(37)20-8-2-3-9-21(20)26(36)38;1-28(19(29)26-10-13-4-2-6-16(23)18(13)22)15(5-3-9-24)12-31-20(30)27-17-8-7-14(21)11-25-17;1-2;;/h2-4,6,8-12,15,19H,5,7,13-14,16H2,1H3,(H,33,39)(H,32,34,40);2,4,6-8,11,15H,3,5,9-10,12,24H2,1H3,(H,26,29)(H,25,27,30);1-2H2;2*1H2/t19-;15-;;;/m00.../s1
InChIKeyRARBMNDMDIFQAQ-DMJUBEIJSA-N
MW1175.01 g/mol
LogP8.43
Rot. Bonds19

About [(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane

[(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane (PubChem CID 160572025) has the molecular formula C48H58Cl4F2N12O8S2 and a molecular weight of 1175.01 g/mol. Its IUPAC name is [(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane.

Molecular Properties

Compound Name[(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane
PubChem CID160572025
Molecular FormulaC48H58Cl4F2N12O8S2
Molecular Weight1175.01 g/mol
Exact Mass1172.27
IUPAC Name[(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCN)COC(=O)Nc1ccc(Cl)cn1.CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCN1C(=O)c2ccccc2C1=O)COC(=O)Nc1ccc(Cl)cn1.NN.S.S
InChIInChI=1S/C28H26Cl2FN5O5.C20H24Cl2FN5O3.H4N2.2H2S/c1-35(27(39)33-14-17-6-4-10-22(31)24(17)30)19(16-41-28(40)34-23-12-11-18(29)15-32-23)7-5-13-36-25(37)20-8-2-3-9-21(20)26(36)38;1-28(19(29)26-10-13-4-2-6-16(23)18(13)22)15(5-3-9-24)12-31-20(30)27-17-8-7-14(21)11-25-17;1-2;;/h2-4,6,8-12,15,19H,5,7,13-14,16H2,1H3,(H,33,39)(H,32,34,40);2,4,6-8,11,15H,3,5,9-10,12,24H2,1H3,(H,26,29)(H,25,27,30);1-2H2;2*1H2/t19-;15-;;;/m00.../s1
InChIKeyRARBMNDMDIFQAQ-DMJUBEIJSA-N
XLogP8.43
TPSA282.56 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001175.01
LogP ≤ 58.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane with MolForge

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Related Compounds

[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate
CID 66623012
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622758
(5S)-6-[(5-chloro-2-pyridinyl)carbamoyloxy]-5-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid
CID 66622381
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[(2S)-5-amino-2-[(3-fluoro-2-methylphenyl)methylcarbamoyl-methylamino]pentyl] N-[5-(trifluoromethyl)-2-pyridinyl]carbamate
CID 162585684
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
CID 66623039
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(ethylcarbamoylamino)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 173080973
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-(3-hydroxypropylcarbamoylamino)hexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 163632241
tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
CID 149085090

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane?
The IUPAC name of [(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane (CID 160572025) is [(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane.
What is the SMILES notation for [(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane?
The canonical SMILES for [(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane is CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCN)COC(=O)Nc1ccc(Cl)cn1.CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](CCCN1C(=O)c2ccccc2C1=O)COC(=O)Nc1ccc(Cl)cn1.NN.S.S.
What is the InChIKey of [(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane?
The InChIKey is RARBMNDMDIFQAQ-DMJUBEIJSA-N. The full InChI is InChI=1S/C28H26Cl2FN5O5.C20H24Cl2FN5O3.H4N2.2H2S/c1-35(27(39)33-14-17-6-4-10-22(31)24(17)30)19(16-41-28(40)34-23-12-11-18(29)15-32-23)7-5-13-36-25(37)20-8-2-3-9-21(20)26(36)38;1-28(19(29)26-10-13-4-2-6-16(23)18(13)22)15(5-3-9-24)12-31-20(30)27-17-8-7-14(21)11-25-17;1-2;;/h2-4,6,8-12,15,19H,5,7,13-14,16H2,1H3,(H,33,39)(H,32,34,40);2,4,6-8,11,15H,3,5,9-10,12,24H2,1H3,(H,26,29)(H,25,27,30);1-2H2;2*1H2/t19-;15-;;;/m00.../s1.
What are the key properties of [(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane?
[(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane has a molecular weight of 1175.01 g/mol, XLogP of 8.43, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pentyl] N-(5-chloro-2-pyridinyl)carbamate;[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(5-chloro-2-pyridinyl)carbamate;hydrazine;sulfane is sourced from PubChem (CID 160572025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).