tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

C25H36N6O4 — CID 175637123

About tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (PubChem CID 175637123) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
• PubChem CID: 175637123
• Molecular Formula: C25H36N6O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.28
• IUPAC Name: tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
• SMILES: C=C(C=N/C(N)=C\C)[C@@H]1CC[C@@H](C)CN1C(=O)C(=O)Nc1cnc(NC(=O)OC(C)(C)C)c(C)c1
• InChI: InChI=1S/C25H36N6O4/c1-8-20(26)27-12-17(4)19-10-9-15(2)14-31(19)23(33)22(32)29-18-11-16(3)21(28-13-18)30-24(34)35-25(5,6)7/h8,11-13,15,19H,4,9-10,14,26H2,1-3,5-7H3,(H,29,32)(H,28,30,34)/b20-8-,27-12?/t15-,19+/m1/s1
• InChIKey: PVTCVAQOCGCFPY-YEMAUXORSA-N
• XLogP: 3.75
• TPSA: 139.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (CID 175637123) is tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is C=C(C=N/C(N)=C\C)[C@@H]1CC[C@@H](C)CN1C(=O)C(=O)Nc1cnc(NC(=O)OC(C)(C)C)c(C)c1.

What is the InChIKey of tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The InChIKey is PVTCVAQOCGCFPY-YEMAUXORSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-8-20(26)27-12-17(4)19-10-9-15(2)14-31(19)23(33)22(32)29-18-11-16(3)21(28-13-18)30-24(34)35-25(5,6)7/h8,11-13,15,19H,4,9-10,14,26H2,1-3,5-7H3,(H,29,32)(H,28,30,34)/b20-8-,27-12?/t15-,19+/m1/s1.

What are the key properties of tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate has a molecular weight of 484.60 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[2-[(2S,5R)-2-[3-[(Z)-1-aminoprop-1-enyl]iminoprop-1-en-2-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 175637123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).