tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate

C33H46N4O6 — CID 57283723

About tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate (PubChem CID 57283723) has the molecular formula C33H46N4O6 and a molecular weight of 594.75 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 57283723
• Molecular Formula: C33H46N4O6
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.34
• IUPAC Name: tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate
• SMILES: CC(C)C=C(CC(=O)NOCc1ccccc1)C(=O)N(Cc1ccccc1)[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O
• InChI: InChI=1S/C33H46N4O6/c1-24(2)20-27(21-29(38)36-42-23-26-16-10-7-11-17-26)31(40)37(22-25-14-8-6-9-15-25)28(30(34)39)18-12-13-19-35-32(41)43-33(3,4)5/h6-11,14-17,20,24,28H,12-13,18-19,21-23H2,1-5H3,(H2,34,39)(H,35,41)(H,36,38)/t28-/m0/s1
• InChIKey: YRUSLGPBZZPURV-NDEPHWFRSA-N
• XLogP: 4.78
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate (CID 57283723) is tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate is CC(C)C=C(CC(=O)NOCc1ccccc1)C(=O)N(Cc1ccccc1)[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O.

What is the InChIKey of tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is YRUSLGPBZZPURV-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H46N4O6/c1-24(2)20-27(21-29(38)36-42-23-26-16-10-7-11-17-26)31(40)37(22-25-14-8-6-9-15-25)28(30(34)39)18-12-13-19-35-32(41)43-33(3,4)5/h6-11,14-17,20,24,28H,12-13,18-19,21-23H2,1-5H3,(H2,34,39)(H,35,41)(H,36,38)/t28-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 594.75 g/mol, XLogP of 4.78, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-6-amino-5-[benzyl-[4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pent-2-enoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 57283723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).