2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid

C43H60N8O13S2 — CID 162976700

About 2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid

2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid (PubChem CID 162976700) has the molecular formula C43H60N8O13S2 and a molecular weight of 961.13 g/mol. Its IUPAC name is 2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid
• PubChem CID: 162976700
• Molecular Formula: C43H60N8O13S2
• Molecular Weight: 961.13 g/mol
• Exact Mass: 960.37
• IUPAC Name: 2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid
• SMILES: CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(N)Cc2ccc(O)cc2)C(C)O)CSC(=O)C(CCSC)NC1=O
• InChI: InChI=1S/C43H60N8O13S2/c1-5-22(2)34-41(62)45-28(15-16-65-4)43(64)66-21-32(40(61)47-30(19-33(55)56)37(58)46-29(38(59)50-34)18-24-9-7-6-8-10-24)49-42(63)35(23(3)53)51-39(60)31(20-52)48-36(57)27(44)17-25-11-13-26(54)14-12-25/h6-14,22-23,27-32,34-35,52-54H,5,15-21,44H2,1-4H3,(H,45,62)(H,46,58)(H,47,61)(H,48,57)(H,49,63)(H,50,59)(H,51,60)(H,55,56)
• InChIKey: QPIROHVZMLYRNN-UHFFFAOYSA-N
• XLogP: -2.18
• TPSA: 344.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.13
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid?

The IUPAC name of 2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid (CID 162976700) is 2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid.

What is the SMILES notation for 2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid?

The canonical SMILES for 2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid is CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(N)Cc2ccc(O)cc2)C(C)O)CSC(=O)C(CCSC)NC1=O.

What is the InChIKey of 2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid?

The InChIKey is QPIROHVZMLYRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60N8O13S2/c1-5-22(2)34-41(62)45-28(15-16-65-4)43(64)66-21-32(40(61)47-30(19-33(55)56)37(58)46-29(38(59)50-34)18-24-9-7-6-8-10-24)49-42(63)35(23(3)53)51-39(60)31(20-52)48-36(57)27(44)17-25-11-13-26(54)14-12-25/h6-14,22-23,27-32,34-35,52-54H,5,15-21,44H2,1-4H3,(H,45,62)(H,46,58)(H,47,61)(H,48,57)(H,49,63)(H,50,59)(H,51,60)(H,55,56).

What are the key properties of 2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid?

2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid has a molecular weight of 961.13 g/mol, XLogP of -2.18, 19 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid is sourced from PubChem (CID 162976700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).