[(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate

C28H35N5O6 — CID 175546785

About [(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate

[(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate (PubChem CID 175546785) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is [(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate.

Molecular Properties

• Compound Name: [(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate
• PubChem CID: 175546785
• Molecular Formula: C28H35N5O6
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.26
• IUPAC Name: [(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)NCc1ccccc1
• InChI: InChI=1S/C28H35N5O6/c1-27(2,3)39-26(37)31-28(4,5)24(35)33-32-23(34)22(15-19-17-29-21-14-10-9-13-20(19)21)38-25(36)30-16-18-11-7-6-8-12-18/h6-14,17,22,29H,15-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,34)(H,33,35)/t22-/m0/s1
• InChIKey: TVWZMADJWHBELW-QFIPXVFZSA-N
• XLogP: 3.46
• TPSA: 150.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate?

The IUPAC name of [(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate (CID 175546785) is [(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate.

What is the SMILES notation for [(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate?

The canonical SMILES for [(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)OC(=O)NCc1ccccc1.

What is the InChIKey of [(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate?

The InChIKey is TVWZMADJWHBELW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-27(2,3)39-26(37)31-28(4,5)24(35)33-32-23(34)22(15-19-17-29-21-14-10-9-13-20(19)21)38-25(36)30-16-18-11-7-6-8-12-18/h6-14,17,22,29H,15-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,34)(H,33,35)/t22-/m0/s1.

What are the key properties of [(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate?

[(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate has a molecular weight of 537.62 g/mol, XLogP of 3.46, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(1H-indol-3-yl)-1-[2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinyl]-1-oxopropan-2-yl] N-benzylcarbamate is sourced from PubChem (CID 175546785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).