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

C66H84N6O12 — CID 175744564

About ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-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]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 175744564) has the molecular formula C66H84N6O12 and a molecular weight of 1153.43 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-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]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 175744564
• Molecular Formula: C66H84N6O12
• Molecular Weight: 1153.43 g/mol
• Exact Mass: 1152.61
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-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](Cc1ccc2ccccc2c1)N(Cc1cccc(=O)[nH]1)C(=O)C1CCC(CNC(=O)OCC2c3ccccc3-c3ccccc32)CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C66H84N6O12/c1-64(2,3)82-57(74)35-34-54(61(78)84-66(7,8)9)71-62(79)70-53(60(77)83-65(4,5)6)26-16-17-36-67-58(75)55(38-43-30-31-44-19-10-11-20-46(44)37-43)72(40-47-21-18-27-56(73)69-47)59(76)45-32-28-42(29-33-45)39-68-63(80)81-41-52-50-24-14-12-22-48(50)49-23-13-15-25-51(49)52/h10-15,18-25,27,30-31,37,42,45,52-55H,16-17,26,28-29,32-36,38-41H2,1-9H3,(H,67,75)(H,68,80)(H,69,73)(H2,70,71,79)/t42?,45?,53-,54-,55-/m0/s1
• InChIKey: CCSVJMXHIDTLKU-CVIRAGGOSA-N
• XLogP: 9.94
• TPSA: 240.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.43
LogP ≤ 5	9.94
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]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-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]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 175744564) is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-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]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-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]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-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](Cc1ccc2ccccc2c1)N(Cc1cccc(=O)[nH]1)C(=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]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is CCSVJMXHIDTLKU-CVIRAGGOSA-N. The full InChI is InChI=1S/C66H84N6O12/c1-64(2,3)82-57(74)35-34-54(61(78)84-66(7,8)9)71-62(79)70-53(60(77)83-65(4,5)6)26-16-17-36-67-58(75)55(38-43-30-31-44-19-10-11-20-46(44)37-43)72(40-47-21-18-27-56(73)69-47)59(76)45-32-28-42(29-33-45)39-68-63(80)81-41-52-50-24-14-12-22-48(50)49-23-13-15-25-51(49)52/h10-15,18-25,27,30-31,37,42,45,52-55H,16-17,26,28-29,32-36,38-41H2,1-9H3,(H,67,75)(H,68,80)(H,69,73)(H2,70,71,79)/t42?,45?,53-,54-,55-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-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]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 1153.43 g/mol, XLogP of 9.94, 23 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]-[(6-oxo-1H-pyridin-2-yl)methyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 175744564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).