tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate

C32H47FN6O5 — CID 143776606

About tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143776606) has the molecular formula C32H47FN6O5 and a molecular weight of 614.76 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 143776606
• Molecular Formula: C32H47FN6O5
• Molecular Weight: 614.76 g/mol
• Exact Mass: 614.36
• IUPAC Name: tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC(C)C(N)=NC(=O)N1CCC([C@H](C)CCOc2ccc([C@H](NC(=O)OC(C)(C)C)C(=O)N3CCC[C@H]3C#N)c(F)c2)CC1
• InChI: InChI=1S/C32H47FN6O5/c1-20(2)28(35)37-30(41)38-15-11-22(12-16-38)21(3)13-17-43-24-9-10-25(26(33)18-24)27(36-31(42)44-32(4,5)6)29(40)39-14-7-8-23(39)19-34/h9-10,18,20-23,27H,7-8,11-17H2,1-6H3,(H,36,42)(H2,35,37,41)/t21-,23+,27+/m1/s1
• InChIKey: YKYMTPIANRODOE-ZYVVXELTSA-N
• XLogP: 5.16
• TPSA: 150.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.76
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143776606) is tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate is CC(C)C(N)=NC(=O)N1CCC([C@H](C)CCOc2ccc([C@H](NC(=O)OC(C)(C)C)C(=O)N3CCC[C@H]3C#N)c(F)c2)CC1.

What is the InChIKey of tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is YKYMTPIANRODOE-ZYVVXELTSA-N. The full InChI is InChI=1S/C32H47FN6O5/c1-20(2)28(35)37-30(41)38-15-11-22(12-16-38)21(3)13-17-43-24-9-10-25(26(33)18-24)27(36-31(42)44-32(4,5)6)29(40)39-14-7-8-23(39)19-34/h9-10,18,20-23,27H,7-8,11-17H2,1-6H3,(H,36,42)(H2,35,37,41)/t21-,23+,27+/m1/s1.

What are the key properties of tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 614.76 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143776606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).