(2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C53H51N3O9S — CID 158764785

About (2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 158764785) has the molecular formula C53H51N3O9S and a molecular weight of 906.07 g/mol. Its IUPAC name is (2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 158764785
• Molecular Formula: C53H51N3O9S
• Molecular Weight: 906.07 g/mol
• Exact Mass: 905.33
• IUPAC Name: (2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: O=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)C1
• InChI: InChI=1S/C53H51N3O9S/c57-42-21-15-37(16-22-42)29-48(53(63)64)56-50(60)40-26-35-17-23-44(24-18-35)65-33-43(58)30-41(31-45-12-7-25-66-45)51(61)55-47(28-36-13-19-39(20-14-36)38-10-5-2-6-11-38)52(62)54-46(49(59)32-40)27-34-8-3-1-4-9-34/h1-25,40-41,46-48,57H,26-33H2,(H,54,62)(H,55,61)(H,56,60)(H,63,64)/t40-,41+,46+,47-,48+/m1/s1
• InChIKey: IPCSYYLFJSCTTA-KILXMDLWSA-N
• XLogP: 6.72
• TPSA: 188.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.07
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 158764785) is (2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C1COc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)C1.

What is the InChIKey of (2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is IPCSYYLFJSCTTA-KILXMDLWSA-N. The full InChI is InChI=1S/C53H51N3O9S/c57-42-21-15-37(16-22-42)29-48(53(63)64)56-50(60)40-26-35-17-23-44(24-18-35)65-33-43(58)30-41(31-45-12-7-25-66-45)51(61)55-47(28-36-13-19-39(20-14-36)38-10-5-2-6-11-38)52(62)54-46(49(59)32-40)27-34-8-3-1-4-9-34/h1-25,40-41,46-48,57H,26-33H2,(H,54,62)(H,55,61)(H,56,60)(H,63,64)/t40-,41+,46+,47-,48+/m1/s1.

What are the key properties of (2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 906.07 g/mol, XLogP of 6.72, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(6S,9R,12S,15R)-12-benzyl-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-8,11-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 158764785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).