benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C41H46N8O5 — CID 52946296

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 52946296) has the molecular formula C41H46N8O5 and a molecular weight of 730.87 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• PubChem CID: 52946296
• Molecular Formula: C41H46N8O5
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.36
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• SMILES: NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C41H46N8O5/c42-40(43)44-22-12-21-34(49-41(53)54-27-30-17-8-3-9-18-30)38(51)48-36(24-31-26-45-33-20-11-10-19-32(31)33)39(52)47-35(23-28-13-4-1-5-14-28)37(50)46-25-29-15-6-2-7-16-29/h1-11,13-20,26,34-36,45H,12,21-25,27H2,(H,46,50)(H,47,52)(H,48,51)(H,49,53)(H4,42,43,44)/t34-,35-,36-/m0/s1
• InChIKey: BELYBKUWIXGUGJ-KVBYWJEESA-N
• XLogP: 3.59
• TPSA: 205.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 52946296) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The InChIKey is BELYBKUWIXGUGJ-KVBYWJEESA-N. The full InChI is InChI=1S/C41H46N8O5/c42-40(43)44-22-12-21-34(49-41(53)54-27-30-17-8-3-9-18-30)38(51)48-36(24-31-26-45-33-20-11-10-19-32(31)33)39(52)47-35(23-28-13-4-1-5-14-28)37(50)46-25-29-15-6-2-7-16-29/h1-11,13-20,26,34-36,45H,12,21-25,27H2,(H,46,50)(H,47,52)(H,48,51)(H,49,53)(H4,42,43,44)/t34-,35-,36-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 730.87 g/mol, XLogP of 3.59, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 52946296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).