tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C42H61N9O6 — CID 52947529

About tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 52947529) has the molecular formula C42H61N9O6 and a molecular weight of 788.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 52947529
• Molecular Formula: C42H61N9O6
• Molecular Weight: 788.01 g/mol
• Exact Mass: 787.47
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C42H61N9O6/c1-27(2)23-33(50-41(56)57-42(3,4)5)37(53)47-32(19-14-20-45-40(43)44)36(52)48-34(25-29-26-46-31-18-11-10-17-30(29)31)38(54)49-35(24-28-15-8-6-9-16-28)39(55)51-21-12-7-13-22-51/h6,8-11,15-18,26-27,32-35,46H,7,12-14,19-25H2,1-5H3,(H,47,53)(H,48,52)(H,49,54)(H,50,56)(H4,43,44,45)/t32-,33-,34-,35-/m0/s1
• InChIKey: HRJBSSCGNCFNQV-BBACVFHCSA-N
• XLogP: 3.41
• TPSA: 226.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.01
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 52947529) is tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is HRJBSSCGNCFNQV-BBACVFHCSA-N. The full InChI is InChI=1S/C42H61N9O6/c1-27(2)23-33(50-41(56)57-42(3,4)5)37(53)47-32(19-14-20-45-40(43)44)36(52)48-34(25-29-26-46-31-18-11-10-17-30(29)31)38(54)49-35(24-28-15-8-6-9-16-28)39(55)51-21-12-7-13-22-51/h6,8-11,15-18,26-27,32-35,46H,7,12-14,19-25H2,1-5H3,(H,47,53)(H,48,52)(H,49,54)(H,50,56)(H4,43,44,45)/t32-,33-,34-,35-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 788.01 g/mol, XLogP of 3.41, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 52947529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).