tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate

C29H46N4O4 — CID 160707919

About tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate

tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate (PubChem CID 160707919) has the molecular formula C29H46N4O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate
• PubChem CID: 160707919
• Molecular Formula: C29H46N4O4
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.35
• IUPAC Name: tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate
• SMILES: CC[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)C[C@@H](Cc1ccc(N2CCCN(C)CC2)cc1)C(N)=O
• InChI: InChI=1S/C29H46N4O4/c1-6-22-9-7-16-33(28(36)37-29(2,3)4)26(22)25(34)20-23(27(30)35)19-21-10-12-24(13-11-21)32-15-8-14-31(5)17-18-32/h10-13,22-23,26H,6-9,14-20H2,1-5H3,(H2,30,35)/t22-,23-,26+/m1/s1
• InChIKey: RRLXOXSSANOGPX-PLXFJCCSSA-N
• XLogP: 3.86
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate (CID 160707919) is tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate is CC[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)C[C@@H](Cc1ccc(N2CCCN(C)CC2)cc1)C(N)=O.

What is the InChIKey of tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate?

The InChIKey is RRLXOXSSANOGPX-PLXFJCCSSA-N. The full InChI is InChI=1S/C29H46N4O4/c1-6-22-9-7-16-33(28(36)37-29(2,3)4)26(22)25(34)20-23(27(30)35)19-21-10-12-24(13-11-21)32-15-8-14-31(5)17-18-32/h10-13,22-23,26H,6-9,14-20H2,1-5H3,(H2,30,35)/t22-,23-,26+/m1/s1.

What are the key properties of tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate?

tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate has a molecular weight of 514.71 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R)-2-[(3R)-4-amino-3-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]-4-oxobutanoyl]-3-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 160707919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).