ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C59H78N6O11 — CID 175744446

About ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 175744446) has the molecular formula C59H78N6O11 and a molecular weight of 1047.30 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 175744446
• Molecular Formula: C59H78N6O11
• Molecular Weight: 1047.30 g/mol
• Exact Mass: 1046.57
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1cnc2ccccc2c1)NC(=O)C1CCC(CNC(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C59H78N6O11/c1-57(2,3)74-50(66)30-29-48(54(70)76-59(7,8)9)65-55(71)64-47(53(69)75-58(4,5)6)24-16-17-31-60-52(68)49(33-38-32-40-18-10-15-23-46(40)61-35-38)63-51(67)39-27-25-37(26-28-39)34-62-56(72)73-36-45-43-21-13-11-19-41(43)42-20-12-14-22-44(42)45/h10-15,18-23,32,35,37,39,45,47-49H,16-17,24-31,33-34,36H2,1-9H3,(H,60,68)(H,62,72)(H,63,67)(H2,64,65,71)/t37?,39?,47-,48-,49-/m0/s1
• InChIKey: FRIHDHWPTPURPW-ZCOVNZNKSA-N
• XLogP: 8.74
• TPSA: 229.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.30
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 175744446) is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1cnc2ccccc2c1)NC(=O)C1CCC(CNC(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is FRIHDHWPTPURPW-ZCOVNZNKSA-N. The full InChI is InChI=1S/C59H78N6O11/c1-57(2,3)74-50(66)30-29-48(54(70)76-59(7,8)9)65-55(71)64-47(53(69)75-58(4,5)6)24-16-17-31-60-52(68)49(33-38-32-40-18-10-15-23-46(40)61-35-38)63-51(67)39-27-25-37(26-28-39)34-62-56(72)73-36-45-43-21-13-11-19-41(43)42-20-12-14-22-44(42)45/h10-15,18-23,32,35,37,39,45,47-49H,16-17,24-31,33-34,36H2,1-9H3,(H,60,68)(H,62,72)(H,63,67)(H2,64,65,71)/t37?,39?,47-,48-,49-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1047.30 g/mol, XLogP of 8.74, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]-3-quinolin-3-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 175744446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).