(2S)-2-[[(4R,8R,11S,14R,17R)-4-acetyloxy-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

C55H54N6O10S — CID 89064398

About (2S)-2-[[(4R,8R,11S,14R,17R)-4-acetyloxy-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,8R,11S,14R,17R)-4-acetyloxy-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 89064398) has the molecular formula C55H54N6O10S and a molecular weight of 991.14 g/mol. Its IUPAC name is (2S)-2-[[(4R,8R,11S,14R,17R)-4-acetyloxy-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,8R,11S,14R,17R)-4-acetyloxy-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: 89064398
• Molecular Formula: C55H54N6O10S
• Molecular Weight: 991.14 g/mol
• Exact Mass: 990.36
• IUPAC Name: (2S)-2-[[(4R,8R,11S,14R,17R)-4-acetyloxy-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]1CC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)Cc2ccc(cc2)NC1=O
• InChI: InChI=1S/C55H54N6O10S/c1-34(62)71-48-33-49(63)57-46(32-42-18-11-27-72-42)53(67)60-44(29-37-19-23-40(24-20-37)39-16-9-4-10-17-39)51(65)58-43(28-35-12-5-2-6-13-35)50(64)59-45(30-38-21-25-41(26-22-38)56-54(48)68)52(66)61-47(55(69)70)31-36-14-7-3-8-15-36/h2-27,43-48H,28-33H2,1H3,(H,56,68)(H,57,63)(H,58,65)(H,59,64)(H,60,67)(H,61,66)(H,69,70)/t43-,44+,45-,46-,47+,48-/m1/s1
• InChIKey: RDBQKKLLLXTZQF-WGPDMBIESA-N
• XLogP: 4.71
• TPSA: 238.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.14
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R,8R,11S,14R,17R)-4-acetyloxy-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,8R,11S,14R,17R)-4-acetyloxy-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 89064398) is (2S)-2-[[(4R,8R,11S,14R,17R)-4-acetyloxy-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,8R,11S,14R,17R)-4-acetyloxy-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,8R,11S,14R,17R)-4-acetyloxy-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]1CC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)Cc2ccc(cc2)NC1=O.

What is the InChIKey of (2S)-2-[[(4R,8R,11S,14R,17R)-4-acetyloxy-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 RDBQKKLLLXTZQF-WGPDMBIESA-N. The full InChI is InChI=1S/C55H54N6O10S/c1-34(62)71-48-33-49(63)57-46(32-42-18-11-27-72-42)53(67)60-44(29-37-19-23-40(24-20-37)39-16-9-4-10-17-39)51(65)58-43(28-35-12-5-2-6-13-35)50(64)59-45(30-38-21-25-41(26-22-38)56-54(48)68)52(66)61-47(55(69)70)31-36-14-7-3-8-15-36/h2-27,43-48H,28-33H2,1H3,(H,56,68)(H,57,63)(H,58,65)(H,59,64)(H,60,67)(H,61,66)(H,69,70)/t43-,44+,45-,46-,47+,48-/m1/s1.

What are the key properties of (2S)-2-[[(4R,8R,11S,14R,17R)-4-acetyloxy-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,8R,11S,14R,17R)-4-acetyloxy-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 991.14 g/mol, XLogP of 4.71, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R,8R,11S,14R,17R)-4-acetyloxy-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 89064398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).