3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid

C46H47N5O8S — CID 70884755

IUPAC3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2cccs2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C46H47N5O8S/c52-41-29-59-35-20-15-32(16-21-35)26-38(43(55)47-24-23-42(53)54)50-44(56)37(22-17-30-8-3-1-4-9-30)49-45(57)39(51-46(58)40(48-41)28-36-12-7-25-60-36)27-31-13-18-34(19-14-31)33-10-5-2-6-11-33/h1-16,18-21,25,37-40H,17,22-24,26-29H2,(H,47,55)(H,48,52)(H,49,57)(H,50,56)(H,51,58)(H,53,54)/t37-,38-,39+,40-/m0/s1
InChIKeyLPEALFANKWIBAG-YOEXWAKESA-N
MW829.98 g/mol
LogP4.00
Rot. Bonds12

About 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid

3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (PubChem CID 70884755) has the molecular formula C46H47N5O8S and a molecular weight of 829.98 g/mol. Its IUPAC name is 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
PubChem CID70884755
Molecular FormulaC46H47N5O8S
Molecular Weight829.98 g/mol
Exact Mass829.31
IUPAC Name3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2cccs2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIInChI=1S/C46H47N5O8S/c52-41-29-59-35-20-15-32(16-21-35)26-38(43(55)47-24-23-42(53)54)50-44(56)37(22-17-30-8-3-1-4-9-30)49-45(57)39(51-46(58)40(48-41)28-36-12-7-25-60-36)27-31-13-18-34(19-14-31)33-10-5-2-6-11-33/h1-16,18-21,25,37-40H,17,22-24,26-29H2,(H,47,55)(H,48,52)(H,49,57)(H,50,56)(H,51,58)(H,53,54)/t37-,38-,39+,40-/m0/s1
InChIKeyLPEALFANKWIBAG-YOEXWAKESA-N
XLogP4.00
TPSA192.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.98
LogP ≤ 54.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid (CID 70884755) is 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](Cc2cccs2)C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1.
What is the InChIKey of 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
The InChIKey is LPEALFANKWIBAG-YOEXWAKESA-N. The full InChI is InChI=1S/C46H47N5O8S/c52-41-29-59-35-20-15-32(16-21-35)26-38(43(55)47-24-23-42(53)54)50-44(56)37(22-17-30-8-3-1-4-9-30)49-45(57)39(51-46(58)40(48-41)28-36-12-7-25-60-36)27-31-13-18-34(19-14-31)33-10-5-2-6-11-33/h1-16,18-21,25,37-40H,17,22-24,26-29H2,(H,47,55)(H,48,52)(H,49,57)(H,50,56)(H,51,58)(H,53,54)/t37-,38-,39+,40-/m0/s1.
What are the key properties of 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid?
3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid has a molecular weight of 829.98 g/mol, XLogP of 4.00, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6S,9R,12S,15S)-4,7,10,13-tetraoxo-12-(2-phenylethyl)-9-[(4-phenylphenyl)methyl]-6-(thiophen-2-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70884755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).