(2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane

C63H66BBrCl4F2N8O12S — CID 158979395

IUPAC(2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane
SMILESCC1(C)OB(c2ccc(F)cc2)OC1(C)C.S.[H]/N=C(\N)Cc1cccc(C(=O)NCC(=O)CC[C@H](NC(=O)c2c(Cl)cc(-c3ccc(F)cc3)cc2Cl)C(=O)O)c1.[H]/N=C(\N)Cc1cccc(C(=O)NCC(=O)CC[C@H](NC(=O)c2c(Cl)cc(Br)cc2Cl)C(=O)OC)c1
InChIInChI=1S/C28H25Cl2FN4O5.C23H23BrCl2N4O5.C12H16BFO2.H2S/c29-21-12-18(16-4-6-19(31)7-5-16)13-22(30)25(21)27(38)35-23(28(39)40)9-8-20(36)14-34-26(37)17-3-1-2-15(10-17)11-24(32)33;1-35-23(34)18(30-22(33)20-16(25)9-14(24)10-17(20)26)6-5-15(31)11-29-21(32)13-4-2-3-12(7-13)8-19(27)28;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;/h1-7,10,12-13,23H,8-9,11,14H2,(H3,32,33)(H,34,37)(H,35,38)(H,39,40);2-4,7,9-10,18H,5-6,8,11H2,1H3,(H3,27,28)(H,29,32)(H,30,33);5-8H,1-4H3;1H2/t23-;18-;;/m00../s1
InChIKeyJOULYAPMQCCGDY-UXSICEANSA-N
MW1429.86 g/mol
LogP9.76
Rot. Bonds24

About (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane

(2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane (PubChem CID 158979395) has the molecular formula C63H66BBrCl4F2N8O12S and a molecular weight of 1429.86 g/mol. Its IUPAC name is (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane.

Molecular Properties

Compound Name(2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane
PubChem CID158979395
Molecular FormulaC63H66BBrCl4F2N8O12S
Molecular Weight1429.86 g/mol
Exact Mass1426.25
IUPAC Name(2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane
SMILESCC1(C)OB(c2ccc(F)cc2)OC1(C)C.S.[H]/N=C(\N)Cc1cccc(C(=O)NCC(=O)CC[C@H](NC(=O)c2c(Cl)cc(-c3ccc(F)cc3)cc2Cl)C(=O)O)c1.[H]/N=C(\N)Cc1cccc(C(=O)NCC(=O)CC[C@H](NC(=O)c2c(Cl)cc(Br)cc2Cl)C(=O)OC)c1
InChIInChI=1S/C28H25Cl2FN4O5.C23H23BrCl2N4O5.C12H16BFO2.H2S/c29-21-12-18(16-4-6-19(31)7-5-16)13-22(30)25(21)27(38)35-23(28(39)40)9-8-20(36)14-34-26(37)17-3-1-2-15(10-17)11-24(32)33;1-35-23(34)18(30-22(33)20-16(25)9-14(24)10-17(20)26)6-5-15(31)11-29-21(32)13-4-2-3-12(7-13)8-19(27)28;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;/h1-7,10,12-13,23H,8-9,11,14H2,(H3,32,33)(H,34,37)(H,35,38)(H,39,40);2-4,7,9-10,18H,5-6,8,11H2,1H3,(H3,27,28)(H,29,32)(H,30,33);5-8H,1-4H3;1H2/t23-;18-;;/m00../s1
InChIKeyJOULYAPMQCCGDY-UXSICEANSA-N
XLogP9.76
TPSA332.34 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001429.86
LogP ≤ 59.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane?
The IUPAC name of (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane (CID 158979395) is (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane.
What is the SMILES notation for (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane?
The canonical SMILES for (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane is CC1(C)OB(c2ccc(F)cc2)OC1(C)C.S.[H]/N=C(\N)Cc1cccc(C(=O)NCC(=O)CC[C@H](NC(=O)c2c(Cl)cc(-c3ccc(F)cc3)cc2Cl)C(=O)O)c1.[H]/N=C(\N)Cc1cccc(C(=O)NCC(=O)CC[C@H](NC(=O)c2c(Cl)cc(Br)cc2Cl)C(=O)OC)c1.
What is the InChIKey of (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane?
The InChIKey is JOULYAPMQCCGDY-UXSICEANSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O5.C23H23BrCl2N4O5.C12H16BFO2.H2S/c29-21-12-18(16-4-6-19(31)7-5-16)13-22(30)25(21)27(38)35-23(28(39)40)9-8-20(36)14-34-26(37)17-3-1-2-15(10-17)11-24(32)33;1-35-23(34)18(30-22(33)20-16(25)9-14(24)10-17(20)26)6-5-15(31)11-29-21(32)13-4-2-3-12(7-13)8-19(27)28;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;/h1-7,10,12-13,23H,8-9,11,14H2,(H3,32,33)(H,34,37)(H,35,38)(H,39,40);2-4,7,9-10,18H,5-6,8,11H2,1H3,(H3,27,28)(H,29,32)(H,30,33);5-8H,1-4H3;1H2/t23-;18-;;/m00../s1.
What are the key properties of (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane?
(2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane has a molecular weight of 1429.86 g/mol, XLogP of 9.76, 24 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[[2,6-dichloro-4-(4-fluorophenyl)benzoyl]amino]-5-oxohexanoic acid;2-(4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl (2S)-6-[[3-(2-amino-2-iminoethyl)benzoyl]amino]-2-[(4-bromo-2,6-dichlorobenzoyl)amino]-5-oxohexanoate;sulfane is sourced from PubChem (CID 158979395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).