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

C53H54N6O10S — CID 89064177

About (2S)-2-[[(4R,5R,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-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,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 89064177) has the molecular formula C53H54N6O10S and a molecular weight of 967.11 g/mol. Its IUPAC name is (2S)-2-[[(4R,5R,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-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,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 89064177
• Molecular Formula: C53H54N6O10S
• Molecular Weight: 967.11 g/mol
• Exact Mass: 966.36
• IUPAC Name: (2S)-2-[[(4R,5R,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: O=C1N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](CCc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)NC1C1CC=CS1
• InChI: InChI=1S/C53H54N6O10S/c60-45-46(61)52(67)59-44(43-17-10-28-70-43)50(65)57-41(29-34-18-23-37(24-19-34)36-15-8-3-9-16-36)48(63)55-39(27-22-32-11-4-1-5-12-32)47(62)56-40(30-35-20-25-38(26-21-35)54-51(45)66)49(64)58-42(53(68)69)31-33-13-6-2-7-14-33/h1-16,18-21,23-26,28,39-46,60-61H,17,22,27,29-31H2,(H,54,66)(H,55,63)(H,56,62)(H,57,65)(H,58,64)(H,59,67)(H,68,69)/t39-,40+,41+,42+,43?,44?,45-,46-/m1/s1
• InChIKey: BWWRFSFDMVEIFQ-JCKGIVNFSA-N
• XLogP: 3.22
• TPSA: 252.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.11
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	9
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,5R,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-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,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid (CID 89064177) is (2S)-2-[[(4R,5R,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-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,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-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,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid is O=C1N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](CCc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)NC1C1CC=CS1.

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

The InChIKey is BWWRFSFDMVEIFQ-JCKGIVNFSA-N. The full InChI is InChI=1S/C53H54N6O10S/c60-45-46(61)52(67)59-44(43-17-10-28-70-43)50(65)57-41(29-34-18-23-37(24-19-34)36-15-8-3-9-16-36)48(63)55-39(27-22-32-11-4-1-5-12-32)47(62)56-40(30-35-20-25-38(26-21-35)54-51(45)66)49(64)58-42(53(68)69)31-33-13-6-2-7-14-33/h1-16,18-21,23-26,28,39-46,60-61H,17,22,27,29-31H2,(H,54,66)(H,55,63)(H,56,62)(H,57,65)(H,58,64)(H,59,67)(H,68,69)/t39-,40+,41+,42+,43?,44?,45-,46-/m1/s1.

What are the key properties of (2S)-2-[[(4R,5R,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-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,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-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 967.11 g/mol, XLogP of 3.22, 12 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R,5R,11S,14R,17S)-8-(2,3-dihydrothiophen-2-yl)-4,5-dihydroxy-3,6,9,12,15-pentaoxo-14-(2-phenylethyl)-11-[(4-phenylphenyl)methyl]-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 89064177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).