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

C41H39N5O7S2 — CID 70884774

IUPAC(11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)NC(c2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccsc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C41H39N5O7S2/c47-35-16-17-36(48)46-37(34-7-4-19-55-34)40(51)44-31(21-25-8-12-29(13-9-25)28-5-2-1-3-6-28)38(49)43-32(23-27-18-20-54-24-27)39(50)45-33(41(52)53)22-26-10-14-30(42-35)15-11-26/h1-15,18-20,24,31-33,37H,16-17,21-23H2,(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H,46,48)(H,52,53)/t31-,32+,33-,37?/m0/s1
InChIKeyPOIRQIGOGUMPPZ-HGARSPKKSA-N
MW777.93 g/mol
LogP4.63
Rot. Bonds7

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

(11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884774) has the molecular formula C41H39N5O7S2 and a molecular weight of 777.93 g/mol. Its IUPAC name is (11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884774
Molecular FormulaC41H39N5O7S2
Molecular Weight777.93 g/mol
Exact Mass777.23
IUPAC Name(11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1CCC(=O)NC(c2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccsc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1
InChIInChI=1S/C41H39N5O7S2/c47-35-16-17-36(48)46-37(34-7-4-19-55-34)40(51)44-31(21-25-8-12-29(13-9-25)28-5-2-1-3-6-28)38(49)43-32(23-27-18-20-54-24-27)39(50)45-33(41(52)53)22-26-10-14-30(42-35)15-11-26/h1-15,18-20,24,31-33,37H,16-17,21-23H2,(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H,46,48)(H,52,53)/t31-,32+,33-,37?/m0/s1
InChIKeyPOIRQIGOGUMPPZ-HGARSPKKSA-N
XLogP4.63
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.93
LogP ≤ 54.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884774) is (11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1CCC(=O)NC(c2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccsc2)C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)N1.
What is the InChIKey of (11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is POIRQIGOGUMPPZ-HGARSPKKSA-N. The full InChI is InChI=1S/C41H39N5O7S2/c47-35-16-17-36(48)46-37(34-7-4-19-55-34)40(51)44-31(21-25-8-12-29(13-9-25)28-5-2-1-3-6-28)38(49)43-32(23-27-18-20-54-24-27)39(50)45-33(41(52)53)22-26-10-14-30(42-35)15-11-26/h1-15,18-20,24,31-33,37H,16-17,21-23H2,(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H,46,48)(H,52,53)/t31-,32+,33-,37?/m0/s1.
What are the key properties of (11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 777.93 g/mol, XLogP of 4.63, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14R,17S)-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-thiophen-2-yl-14-(thiophen-3-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).