ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C52H75N5O12 — CID 155588235

About ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 155588235) has the molecular formula C52H75N5O12 and a molecular weight of 962.19 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 155588235
• Molecular Formula: C52H75N5O12
• Molecular Weight: 962.19 g/mol
• Exact Mass: 961.54
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CN(C(=O)OC(C)(C)C)c1cc(C[C@@H](CNC(=O)OCc2ccccc2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2ccccc12
• InChI: InChI=1S/C52H75N5O12/c1-49(2,3)66-42(58)27-26-40(45(61)68-51(7,8)9)56-46(62)55-39(44(60)67-50(4,5)6)25-19-20-28-53-43(59)37(32-54-47(63)65-33-34-21-15-14-16-22-34)30-35-29-36-23-17-18-24-38(36)41(31-35)57(13)48(64)69-52(10,11)12/h14-18,21-24,29,31,37,39-40H,19-20,25-28,30,32-33H2,1-13H3,(H,53,59)(H,54,63)(H2,55,56,62)/t37-,39-,40-/m0/s1
• InChIKey: WDDIYZRPMWAJJR-NJDVZMDPSA-N
• XLogP: 8.42
• TPSA: 217.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.19
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 155588235) is ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CN(C(=O)OC(C)(C)C)c1cc(C[C@@H](CNC(=O)OCc2ccccc2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2ccccc12.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is WDDIYZRPMWAJJR-NJDVZMDPSA-N. The full InChI is InChI=1S/C52H75N5O12/c1-49(2,3)66-42(58)27-26-40(45(61)68-51(7,8)9)56-46(62)55-39(44(60)67-50(4,5)6)25-19-20-28-53-43(59)37(32-54-47(63)65-33-34-21-15-14-16-22-34)30-35-29-36-23-17-18-24-38(36)41(31-35)57(13)48(64)69-52(10,11)12/h14-18,21-24,29,31,37,39-40H,19-20,25-28,30,32-33H2,1-13H3,(H,53,59)(H,54,63)(H2,55,56,62)/t37-,39-,40-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 962.19 g/mol, XLogP of 8.42, 20 rotatable bonds, 4 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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]methyl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 155588235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).