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

C46H64N4O11 — CID 155588123

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

ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 155588123) has the molecular formula C46H64N4O11 and a molecular weight of 849.04 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(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-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 155588123
• Molecular Formula: C46H64N4O11
• Molecular Weight: 849.04 g/mol
• Exact Mass: 848.46
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: COc1cc(C[C@@H](NC(=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/C46H64N4O11/c1-44(2,3)59-38(51)24-23-35(41(54)61-46(7,8)9)49-42(55)48-34(40(53)60-45(4,5)6)22-16-17-25-47-39(52)36(50-43(56)58-29-30-18-12-11-13-19-30)27-31-26-32-20-14-15-21-33(32)37(28-31)57-10/h11-15,18-21,26,28,34-36H,16-17,22-25,27,29H2,1-10H3,(H,47,52)(H,50,56)(H2,48,49,55)/t34-,35-,36+/m0/s1
• InChIKey: HGSATFRJENSFBR-QGBCWPEESA-N
• XLogP: 6.81
• TPSA: 196.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.04
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(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-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 155588123) is ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(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-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(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-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is COc1cc(C[C@@H](NC(=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-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is HGSATFRJENSFBR-QGBCWPEESA-N. The full InChI is InChI=1S/C46H64N4O11/c1-44(2,3)59-38(51)24-23-35(41(54)61-46(7,8)9)49-42(55)48-34(40(53)60-45(4,5)6)22-16-17-25-47-39(52)36(50-43(56)58-29-30-18-12-11-13-19-30)27-31-26-32-20-14-15-21-33(32)37(28-31)57-10/h11-15,18-21,26,28,34-36H,16-17,22-25,27,29H2,1-10H3,(H,47,52)(H,50,56)(H2,48,49,55)/t34-,35-,36+/m0/s1.

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

ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 849.04 g/mol, XLogP of 6.81, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[[(2R)-3-(4-methoxynaphthalen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 155588123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).