(2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid

C78H108F2N4O18 — CID 123449447

IUPAC(2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid
SMILESCCCC(CC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(CC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C41H58N2O9.C37H50F2N2O9/c1-4-13-30(39(48)34(44)20-21-36(46)42-38(41(50)51)28-16-9-6-10-17-28)23-35(45)33-22-29-18-11-12-19-32(29)43(33)40(49)31(27-14-7-5-8-15-27)24-37(47)52-25-26(2)3;1-4-11-26(34(46)29(42)16-17-31(44)40-33(36(48)49)25-14-9-6-10-15-25)18-30(43)28-20-37(38,39)22-41(28)35(47)27(24-12-7-5-8-13-24)19-32(45)50-21-23(2)3/h6,9-10,16-17,26-27,29-33,38H,4-5,7-8,11-15,18-25H2,1-3H3,(H,42,46)(H,50,51);6,9-10,14-15,23-24,26-28,33H,4-5,7-8,11-13,16-22H2,1-3H3,(H,40,44)(H,48,49)/t29-,30?,31-,32-,33-,38-;26?,27-,28-,33-/m00/s1
InChIKeyHTYVODRPTMYIAC-APKWDGJTSA-N
MW1427.73 g/mol
LogP11.41
Rot. Bonds38

About (2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid

(2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid (PubChem CID 123449447) has the molecular formula C78H108F2N4O18 and a molecular weight of 1427.73 g/mol. Its IUPAC name is (2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid
PubChem CID123449447
Molecular FormulaC78H108F2N4O18
Molecular Weight1427.73 g/mol
Exact Mass1426.76
IUPAC Name(2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid
SMILESCCCC(CC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(CC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C41H58N2O9.C37H50F2N2O9/c1-4-13-30(39(48)34(44)20-21-36(46)42-38(41(50)51)28-16-9-6-10-17-28)23-35(45)33-22-29-18-11-12-19-32(29)43(33)40(49)31(27-14-7-5-8-15-27)24-37(47)52-25-26(2)3;1-4-11-26(34(46)29(42)16-17-31(44)40-33(36(48)49)25-14-9-6-10-15-25)18-30(43)28-20-37(38,39)22-41(28)35(47)27(24-12-7-5-8-13-24)19-32(45)50-21-23(2)3/h6,9-10,16-17,26-27,29-33,38H,4-5,7-8,11-15,18-25H2,1-3H3,(H,42,46)(H,50,51);6,9-10,14-15,23-24,26-28,33H,4-5,7-8,11-13,16-22H2,1-3H3,(H,40,44)(H,48,49)/t29-,30?,31-,32-,33-,38-;26?,27-,28-,33-/m00/s1
InChIKeyHTYVODRPTMYIAC-APKWDGJTSA-N
XLogP11.41
TPSA328.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.73
LogP ≤ 511.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid (CID 123449447) is (2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid is CCCC(CC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(CC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](CC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid?
The InChIKey is HTYVODRPTMYIAC-APKWDGJTSA-N. The full InChI is InChI=1S/C41H58N2O9.C37H50F2N2O9/c1-4-13-30(39(48)34(44)20-21-36(46)42-38(41(50)51)28-16-9-6-10-17-28)23-35(45)33-22-29-18-11-12-19-32(29)43(33)40(49)31(27-14-7-5-8-15-27)24-37(47)52-25-26(2)3;1-4-11-26(34(46)29(42)16-17-31(44)40-33(36(48)49)25-14-9-6-10-15-25)18-30(43)28-20-37(38,39)22-41(28)35(47)27(24-12-7-5-8-13-24)19-32(45)50-21-23(2)3/h6,9-10,16-17,26-27,29-33,38H,4-5,7-8,11-15,18-25H2,1-3H3,(H,42,46)(H,50,51);6,9-10,14-15,23-24,26-28,33H,4-5,7-8,11-13,16-22H2,1-3H3,(H,40,44)(H,48,49)/t29-,30?,31-,32-,33-,38-;26?,27-,28-,33-/m00/s1.
What are the key properties of (2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid?
(2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid has a molecular weight of 1427.73 g/mol, XLogP of 11.41, 38 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid;(2S)-2-[[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-4-(2-methylpropoxy)-4-oxobutanoyl]-4,4-difluoropyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 123449447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).