(19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid

C36H42N6O7 — CID 71201757

IUPAC(19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid
SMILESO=C1CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)OCc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)N1)CC2
InChIInChI=1S/C36H42N6O7/c43-32-14-16-41-18-20-42(21-19-41)17-15-33(44)38-29-12-8-26(9-13-29)23-31(35(46)47)39-34(45)30(22-25-6-10-28(37-32)11-7-25)40-36(48)49-24-27-4-2-1-3-5-27/h1-13,30-31H,14-24H2,(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,46,47)/t30-,31+/m1/s1
InChIKeyFKFLZICHYPQWHG-JSOSNVBQSA-N
MW670.77 g/mol
LogP2.62
Rot. Bonds4

About (19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid

(19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid (PubChem CID 71201757) has the molecular formula C36H42N6O7 and a molecular weight of 670.77 g/mol. Its IUPAC name is (19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid.

Molecular Properties

Compound Name(19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid
PubChem CID71201757
Molecular FormulaC36H42N6O7
Molecular Weight670.77 g/mol
Exact Mass670.31
IUPAC Name(19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid
SMILESO=C1CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)OCc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)N1)CC2
InChIInChI=1S/C36H42N6O7/c43-32-14-16-41-18-20-42(21-19-41)17-15-33(44)38-29-12-8-26(9-13-29)23-31(35(46)47)39-34(45)30(22-25-6-10-28(37-32)11-7-25)40-36(48)49-24-27-4-2-1-3-5-27/h1-13,30-31H,14-24H2,(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,46,47)/t30-,31+/m1/s1
InChIKeyFKFLZICHYPQWHG-JSOSNVBQSA-N
XLogP2.62
TPSA169.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.77
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid?
The IUPAC name of (19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid (CID 71201757) is (19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid.
What is the SMILES notation for (19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid?
The canonical SMILES for (19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid is O=C1CCN2CCN(CCC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)OCc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)N1)CC2.
What is the InChIKey of (19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid?
The InChIKey is FKFLZICHYPQWHG-JSOSNVBQSA-N. The full InChI is InChI=1S/C36H42N6O7/c43-32-14-16-41-18-20-42(21-19-41)17-15-33(44)38-29-12-8-26(9-13-29)23-31(35(46)47)39-34(45)30(22-25-6-10-28(37-32)11-7-25)40-36(48)49-24-27-4-2-1-3-5-27/h1-13,30-31H,14-24H2,(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,46,47)/t30-,31+/m1/s1.
What are the key properties of (19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid?
(19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid has a molecular weight of 670.77 g/mol, XLogP of 2.62, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S,22R)-3,12,21-trioxo-22-(phenylmethoxycarbonylamino)-2,6,9,13,20-pentazatetracyclo[22.2.2.26,9.214,17]dotriaconta-1(27),14(30),15,17(29),24(28),25-hexaene-19-carboxylic acid is sourced from PubChem (CID 71201757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).