benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen

C101H117Cl6N15O16S3 — CID 158777482

About benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen

benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen (PubChem CID 158777482) has the molecular formula C101H117Cl6N15O16S3 and a molecular weight of 2106.05 g/mol. Its IUPAC name is benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen
• PubChem CID: 158777482
• Molecular Formula: C101H117Cl6N15O16S3
• Molecular Weight: 2106.05 g/mol
• Exact Mass: 2101.61
• IUPAC Name: benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen
• SMILES: NCC(=O)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1.O=C(CNC(=O)c1cccc(NC2=NCCCS2)c1)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)O.O=C(CNC(=O)c1cccc(NC2=NCCCS2)c1)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1.O=C(O)c1cccc(NC2=NCCCS2)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C36H33Cl2N5O5S.C29H27Cl2N5O5S.C25H23Cl2N3O4.C11H12N2O2S.11H2/c37-28-18-26(24-11-5-2-6-12-24)19-29(38)32(28)34(46)43-30(35(47)48-22-23-9-3-1-4-10-23)20-40-31(44)21-41-33(45)25-13-7-14-27(17-25)42-36-39-15-8-16-49-36;30-21-13-19(17-6-2-1-3-7-17)14-22(31)25(21)27(39)36-23(28(40)41)15-33-24(37)16-34-26(38)18-8-4-9-20(12-18)35-29-32-10-5-11-42-29;26-19-11-18(17-9-5-2-6-10-17)12-20(27)23(19)24(32)30-21(14-29-22(31)13-28)25(33)34-15-16-7-3-1-4-8-16;14-10(15)8-3-1-4-9(7-8)13-11-12-5-2-6-16-11;;;;;;;;;;;/h1-7,9-14,17-19,30H,8,15-16,20-22H2,(H,39,42)(H,40,44)(H,41,45)(H,43,46);1-4,6-9,12-14,23H,5,10-11,15-16H2,(H,32,35)(H,33,37)(H,34,38)(H,36,39)(H,40,41);1-12,21H,13-15,28H2,(H,29,31)(H,30,32);1,3-4,7H,2,5-6H2,(H,12,13)(H,14,15);11*1H/t30-;23-;21-;;;;;;;;;;;;/m000............/s1
• InChIKey: IQQNDSHSBDVSSW-QBKGAKOGSA-N
• XLogP: 18.82
• TPSA: 459.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2106.05
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen?

The IUPAC name of benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen (CID 158777482) is benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen.

What is the SMILES notation for benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen?

The canonical SMILES for benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen is NCC(=O)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1.O=C(CNC(=O)c1cccc(NC2=NCCCS2)c1)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)O.O=C(CNC(=O)c1cccc(NC2=NCCCS2)c1)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)OCc1ccccc1.O=C(O)c1cccc(NC2=NCCCS2)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen?

The InChIKey is IQQNDSHSBDVSSW-QBKGAKOGSA-N. The full InChI is InChI=1S/C36H33Cl2N5O5S.C29H27Cl2N5O5S.C25H23Cl2N3O4.C11H12N2O2S.11H2/c37-28-18-26(24-11-5-2-6-12-24)19-29(38)32(28)34(46)43-30(35(47)48-22-23-9-3-1-4-10-23)20-40-31(44)21-41-33(45)25-13-7-14-27(17-25)42-36-39-15-8-16-49-36;30-21-13-19(17-6-2-1-3-7-17)14-22(31)25(21)27(39)36-23(28(40)41)15-33-24(37)16-34-26(38)18-8-4-9-20(12-18)35-29-32-10-5-11-42-29;26-19-11-18(17-9-5-2-6-10-17)12-20(27)23(19)24(32)30-21(14-29-22(31)13-28)25(33)34-15-16-7-3-1-4-8-16;14-10(15)8-3-1-4-9(7-8)13-11-12-5-2-6-16-11;;;;;;;;;;;/h1-7,9-14,17-19,30H,8,15-16,20-22H2,(H,39,42)(H,40,44)(H,41,45)(H,43,46);1-4,6-9,12-14,23H,5,10-11,15-16H2,(H,32,35)(H,33,37)(H,34,38)(H,36,39)(H,40,41);1-12,21H,13-15,28H2,(H,29,31)(H,30,32);1,3-4,7H,2,5-6H2,(H,12,13)(H,14,15);11*1H/t30-;23-;21-;;;;;;;;;;;;/m000............/s1.

What are the key properties of benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen?

benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen has a molecular weight of 2106.05 g/mol, XLogP of 18.82, 33 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen is sourced from PubChem (CID 158777482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).