(2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C106H149F2N15O28 — CID 91257602

About (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 91257602) has the molecular formula C106H149F2N15O28 and a molecular weight of 2119.43 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• PubChem CID: 91257602
• Molecular Formula: C106H149F2N15O28
• Molecular Weight: 2119.43 g/mol
• Exact Mass: 2118.07
• IUPAC Name: (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• SMILES: CCCC(NC(=O)[C@@H]1CC(=O)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
• InChI: InChI=1S/C38H55N5O9.C34H47F2N5O9.C34H47N5O10/c1-4-13-27(33(45)35(47)39-21-30(44)41-32(37(49)50)25-16-9-6-10-17-25)40-34(46)29-20-26-18-11-12-19-28(26)43(29)36(48)31(24-14-7-5-8-15-24)42-38(51)52-22-23(2)3;1-4-11-23(28(43)30(45)37-17-25(42)39-27(32(47)48)22-14-9-6-10-15-22)38-29(44)24-16-34(35,36)19-41(24)31(46)26(21-12-7-5-8-13-21)40-33(49)50-18-20(2)3;1-4-11-24(29(42)31(44)35-17-26(41)37-28(33(46)47)22-14-9-6-10-15-22)36-30(43)25-16-23(40)18-39(25)32(45)27(21-12-7-5-8-13-21)38-34(48)49-19-20(2)3/h6,9-10,16-17,23-24,26-29,31-32H,4-5,7-8,11-15,18-22H2,1-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50);6,9-10,14-15,20-21,23-24,26-27H,4-5,7-8,11-13,16-19H2,1-3H3,(H,37,45)(H,38,44)(H,39,42)(H,40,49)(H,47,48);6,9-10,14-15,20-21,24-25,27-28H,4-5,7-8,11-13,16-19H2,1-3H3,(H,35,44)(H,36,43)(H,37,41)(H,38,48)(H,46,47)/t26-,27?,28-,29-,31-,32-;23?,24-,26-,27-;24?,25-,27-,28-/m000/s1
• InChIKey: BOUXQLLJDPWSAW-DDHNFHQASA-N
• XLogP: 7.26
• TPSA: 618.00 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 48
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2119.43
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 91257602) is (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@@H]1CC(=O)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The InChIKey is BOUXQLLJDPWSAW-DDHNFHQASA-N. The full InChI is InChI=1S/C38H55N5O9.C34H47F2N5O9.C34H47N5O10/c1-4-13-27(33(45)35(47)39-21-30(44)41-32(37(49)50)25-16-9-6-10-17-25)40-34(46)29-20-26-18-11-12-19-28(26)43(29)36(48)31(24-14-7-5-8-15-24)42-38(51)52-22-23(2)3;1-4-11-23(28(43)30(45)37-17-25(42)39-27(32(47)48)22-14-9-6-10-15-22)38-29(44)24-16-34(35,36)19-41(24)31(46)26(21-12-7-5-8-13-21)40-33(49)50-18-20(2)3;1-4-11-24(29(42)31(44)35-17-26(41)37-28(33(46)47)22-14-9-6-10-15-22)36-30(43)25-16-23(40)18-39(25)32(45)27(21-12-7-5-8-13-21)38-34(48)49-19-20(2)3/h6,9-10,16-17,23-24,26-29,31-32H,4-5,7-8,11-15,18-22H2,1-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50);6,9-10,14-15,20-21,23-24,26-27H,4-5,7-8,11-13,16-19H2,1-3H3,(H,37,45)(H,38,44)(H,39,42)(H,40,49)(H,47,48);6,9-10,14-15,20-21,24-25,27-28H,4-5,7-8,11-13,16-19H2,1-3H3,(H,35,44)(H,36,43)(H,37,41)(H,38,48)(H,46,47)/t26-,27?,28-,29-,31-,32-;23?,24-,26-,27-;24?,25-,27-,28-/m000/s1.

What are the key properties of (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

(2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 2119.43 g/mol, XLogP of 7.26, 48 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[3-[[(2S,3aS,7aS)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-oxopyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 91257602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).