tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate

C27H42ClN5O3 — CID 143054240

About tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate (PubChem CID 143054240) has the molecular formula C27H42ClN5O3 and a molecular weight of 520.12 g/mol. Its IUPAC name is tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate
• PubChem CID: 143054240
• Molecular Formula: C27H42ClN5O3
• Molecular Weight: 520.12 g/mol
• Exact Mass: 519.30
• IUPAC Name: tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate
• SMILES: C=C(C(=O)N(C)C(C)=CCCN)N(Cc1ccccc1Cl)CN1CCCC(NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C27H42ClN5O3/c1-20(11-9-15-29)31(6)25(34)21(2)33(17-22-12-7-8-14-24(22)28)19-32-16-10-13-23(18-32)30-26(35)36-27(3,4)5/h7-8,11-12,14,23H,2,9-10,13,15-19,29H2,1,3-6H3,(H,30,35)
• InChIKey: SMYNYYVMXINPQN-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 91.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.12
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate (CID 143054240) is tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate is C=C(C(=O)N(C)C(C)=CCCN)N(Cc1ccccc1Cl)CN1CCCC(NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate?

The InChIKey is SMYNYYVMXINPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42ClN5O3/c1-20(11-9-15-29)31(6)25(34)21(2)33(17-22-12-7-8-14-24(22)28)19-32-16-10-13-23(18-32)30-26(35)36-27(3,4)5/h7-8,11-12,14,23H,2,9-10,13,15-19,29H2,1,3-6H3,(H,30,35).

What are the key properties of tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate has a molecular weight of 520.12 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[[3-[5-aminopent-2-en-2-yl(methyl)amino]-3-oxoprop-1-en-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 143054240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).