(2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid

C54H52FN5O8 — CID 157097447

IUPAC(2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid
SMILESO=C1COc2ccc(cc2)C[C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)O)CC(=O)[C@H](Cc2ccccc2F)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)N1
InChIInChI=1S/C54H52FN5O8/c55-44-14-8-7-13-41(44)32-46-49(61)33-42(51(63)58-45(54(66)67)24-19-35-9-3-1-4-10-35)29-36-17-22-43(23-18-36)68-34-50(62)57-47(31-38-25-27-56-28-26-38)52(64)60-48(53(65)59-46)30-37-15-20-40(21-16-37)39-11-5-2-6-12-39/h1-18,20-23,25-28,42,45-48H,19,24,29-34H2,(H,57,62)(H,58,63)(H,59,65)(H,60,64)(H,66,67)/t42-,45+,46-,47-,48+/m0/s1
InChIKeyAFJJTOOSFQMGIR-RRTOTQERSA-N
MW918.04 g/mol
LogP5.78
Rot. Bonds13

About (2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid

(2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 157097447) has the molecular formula C54H52FN5O8 and a molecular weight of 918.04 g/mol. Its IUPAC name is (2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid
PubChem CID157097447
Molecular FormulaC54H52FN5O8
Molecular Weight918.04 g/mol
Exact Mass917.38
IUPAC Name(2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid
SMILESO=C1COc2ccc(cc2)C[C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)O)CC(=O)[C@H](Cc2ccccc2F)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)N1
InChIInChI=1S/C54H52FN5O8/c55-44-14-8-7-13-41(44)32-46-49(61)33-42(51(63)58-45(54(66)67)24-19-35-9-3-1-4-10-35)29-36-17-22-43(23-18-36)68-34-50(62)57-47(31-38-25-27-56-28-26-38)52(64)60-48(53(65)59-46)30-37-15-20-40(21-16-37)39-11-5-2-6-12-39/h1-18,20-23,25-28,42,45-48H,19,24,29-34H2,(H,57,62)(H,58,63)(H,59,65)(H,60,64)(H,66,67)/t42-,45+,46-,47-,48+/m0/s1
InChIKeyAFJJTOOSFQMGIR-RRTOTQERSA-N
XLogP5.78
TPSA192.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.04
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid (CID 157097447) is (2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid is O=C1COc2ccc(cc2)C[C@H](C(=O)N[C@H](CCc2ccccc2)C(=O)O)CC(=O)[C@H](Cc2ccccc2F)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2ccncc2)N1.
What is the InChIKey of (2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is AFJJTOOSFQMGIR-RRTOTQERSA-N. The full InChI is InChI=1S/C54H52FN5O8/c55-44-14-8-7-13-41(44)32-46-49(61)33-42(51(63)58-45(54(66)67)24-19-35-9-3-1-4-10-35)29-36-17-22-43(23-18-36)68-34-50(62)57-47(31-38-25-27-56-28-26-38)52(64)60-48(53(65)59-46)30-37-15-20-40(21-16-37)39-11-5-2-6-12-39/h1-18,20-23,25-28,42,45-48H,19,24,29-34H2,(H,57,62)(H,58,63)(H,59,65)(H,60,64)(H,66,67)/t42-,45+,46-,47-,48+/m0/s1.
What are the key properties of (2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid?
(2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 918.04 g/mol, XLogP of 5.78, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(6S,9R,12S,15S)-12-[(2-fluorophenyl)methyl]-4,7,10,13-tetraoxo-9-[(4-phenylphenyl)methyl]-6-(pyridin-4-ylmethyl)-2-oxa-5,8,11-triazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 157097447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).