(2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid

C57H56N6O12S — CID 89307783

About (2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 89307783) has the molecular formula C57H56N6O12S and a molecular weight of 1049.17 g/mol. Its IUPAC name is (2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 89307783
• Molecular Formula: C57H56N6O12S
• Molecular Weight: 1049.17 g/mol
• Exact Mass: 1048.37
• IUPAC Name: (2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: CC(=O)O[C@H]1C(=O)Nc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C57H56N6O12S/c1-34(64)74-49-50(75-35(2)65)56(71)62-47(33-43-19-12-28-76-43)54(69)61-45(30-38-20-24-41(25-21-38)40-17-10-5-11-18-40)52(67)59-44(29-36-13-6-3-7-14-36)51(66)60-46(31-39-22-26-42(27-23-39)58-55(49)70)53(68)63-48(57(72)73)32-37-15-8-4-9-16-37/h3-28,44-50H,29-33H2,1-2H3,(H,58,70)(H,59,67)(H,60,66)(H,61,69)(H,62,71)(H,63,68)(H,72,73)/t44-,45+,46-,47-,48-,49+,50+/m0/s1
• InChIKey: JLTADHYJMIZIPD-SULPKELESA-N
• XLogP: 4.25
• TPSA: 264.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.17
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid (CID 89307783) is (2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid is CC(=O)O[C@H]1C(=O)Nc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H]1OC(C)=O.

What is the InChIKey of (2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is JLTADHYJMIZIPD-SULPKELESA-N. The full InChI is InChI=1S/C57H56N6O12S/c1-34(64)74-49-50(75-35(2)65)56(71)62-47(33-43-19-12-28-76-43)54(69)61-45(30-38-20-24-41(25-21-38)40-17-10-5-11-18-40)52(67)59-44(29-36-13-6-3-7-14-36)51(66)60-46(31-39-22-26-42(27-23-39)58-55(49)70)53(68)63-48(57(72)73)32-37-15-8-4-9-16-37/h3-28,44-50H,29-33H2,1-2H3,(H,58,70)(H,59,67)(H,60,66)(H,61,69)(H,62,71)(H,63,68)(H,72,73)/t44-,45+,46-,47-,48-,49+,50+/m0/s1.

What are the key properties of (2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 1049.17 g/mol, XLogP of 4.25, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R,5R,8S,11R,14S,17S)-4,5-diacetyloxy-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 89307783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).