(2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate

C73H82N12O14 — CID 157219503

IUPAC(2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate
SMILESCCOc1nc2nc(n1)Nc1ccc(C(=O)N[C@@H](CCC(=O)c3ccccc3)C(=O)O)c(c1)OCCCCCCOc1ccc(cc1)CN2.CCOc1nc2nc(n1)Nc1ccc(C(=O)N[C@@H](CCC(=O)c3ccccc3)C(=O)OC)c(c1)OCCCCCCOc1ccc(cc1)CN2
InChIInChI=1S/C37H42N6O7.C36H40N6O7/c1-3-48-37-42-35-38-24-25-13-16-28(17-14-25)49-21-9-4-5-10-22-50-32-23-27(39-36(41-35)43-37)15-18-29(32)33(45)40-30(34(46)47-2)19-20-31(44)26-11-7-6-8-12-26;1-2-47-36-41-34-37-23-24-12-15-27(16-13-24)48-20-8-3-4-9-21-49-31-22-26(38-35(40-34)42-36)14-17-28(31)32(44)39-29(33(45)46)18-19-30(43)25-10-6-5-7-11-25/h6-8,11-18,23,30H,3-5,9-10,19-22,24H2,1-2H3,(H,40,45)(H2,38,39,41,42,43);5-7,10-17,22,29H,2-4,8-9,18-21,23H2,1H3,(H,39,44)(H,45,46)(H2,37,38,40,41,42)/t30-;29-/m00/s1
InChIKeyASUUERLJZWGJLR-CLJPNVJSSA-N
MW1351.53 g/mol
LogP11.70
Rot. Bonds18

About (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate

(2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate (PubChem CID 157219503) has the molecular formula C73H82N12O14 and a molecular weight of 1351.53 g/mol. Its IUPAC name is (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Name(2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate
PubChem CID157219503
Molecular FormulaC73H82N12O14
Molecular Weight1351.53 g/mol
Exact Mass1350.61
IUPAC Name(2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate
SMILESCCOc1nc2nc(n1)Nc1ccc(C(=O)N[C@@H](CCC(=O)c3ccccc3)C(=O)O)c(c1)OCCCCCCOc1ccc(cc1)CN2.CCOc1nc2nc(n1)Nc1ccc(C(=O)N[C@@H](CCC(=O)c3ccccc3)C(=O)OC)c(c1)OCCCCCCOc1ccc(cc1)CN2
InChIInChI=1S/C37H42N6O7.C36H40N6O7/c1-3-48-37-42-35-38-24-25-13-16-28(17-14-25)49-21-9-4-5-10-22-50-32-23-27(39-36(41-35)43-37)15-18-29(32)33(45)40-30(34(46)47-2)19-20-31(44)26-11-7-6-8-12-26;1-2-47-36-41-34-37-23-24-12-15-27(16-13-24)48-20-8-3-4-9-21-49-31-22-26(38-35(40-34)42-36)14-17-28(31)32(44)39-29(33(45)46)18-19-30(43)25-10-6-5-7-11-25/h6-8,11-18,23,30H,3-5,9-10,19-22,24H2,1-2H3,(H,40,45)(H2,38,39,41,42,43);5-7,10-17,22,29H,2-4,8-9,18-21,23H2,1H3,(H,39,44)(H,45,46)(H2,37,38,40,41,42)/t30-;29-/m00/s1
InChIKeyASUUERLJZWGJLR-CLJPNVJSSA-N
XLogP11.70
TPSA336.78 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001351.53
LogP ≤ 511.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate?
The IUPAC name of (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate (CID 157219503) is (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate.
What is the SMILES notation for (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate?
The canonical SMILES for (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate is CCOc1nc2nc(n1)Nc1ccc(C(=O)N[C@@H](CCC(=O)c3ccccc3)C(=O)O)c(c1)OCCCCCCOc1ccc(cc1)CN2.CCOc1nc2nc(n1)Nc1ccc(C(=O)N[C@@H](CCC(=O)c3ccccc3)C(=O)OC)c(c1)OCCCCCCOc1ccc(cc1)CN2.
What is the InChIKey of (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate?
The InChIKey is ASUUERLJZWGJLR-CLJPNVJSSA-N. The full InChI is InChI=1S/C37H42N6O7.C36H40N6O7/c1-3-48-37-42-35-38-24-25-13-16-28(17-14-25)49-21-9-4-5-10-22-50-32-23-27(39-36(41-35)43-37)15-18-29(32)33(45)40-30(34(46)47-2)19-20-31(44)26-11-7-6-8-12-26;1-2-47-36-41-34-37-23-24-12-15-27(16-13-24)48-20-8-3-4-9-21-49-31-22-26(38-35(40-34)42-36)14-17-28(31)32(44)39-29(33(45)46)18-19-30(43)25-10-6-5-7-11-25/h6-8,11-18,23,30H,3-5,9-10,19-22,24H2,1-2H3,(H,40,45)(H2,38,39,41,42,43);5-7,10-17,22,29H,2-4,8-9,18-21,23H2,1H3,(H,39,44)(H,45,46)(H2,37,38,40,41,42)/t30-;29-/m00/s1.
What are the key properties of (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate?
(2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate has a molecular weight of 1351.53 g/mol, XLogP of 11.70, 18 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoic acid;methyl (2S)-2-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 157219503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).