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

C33H52N6O6 — CID 143776576

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

tert-butyl N-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 143776576) has the molecular formula C33H52N6O6 and a molecular weight of 628.82 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 143776576
• Molecular Formula: C33H52N6O6
• Molecular Weight: 628.82 g/mol
• Exact Mass: 628.39
• IUPAC Name: tert-butyl N-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: Cc1cc(OCC[C@@H](C)C2CCN(C(=O)N=C(N)C(C)C)CC2)ccc1C(NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O
• InChI: InChI=1S/C33H52N6O6/c1-20(2)28(34)37-31(42)38-16-12-23(13-17-38)21(3)14-18-44-24-10-11-25(22(4)19-24)27(36-32(43)45-33(5,6)7)30(41)39-15-8-9-26(39)29(35)40/h10-11,19-21,23,26-27H,8-9,12-18H2,1-7H3,(H2,35,40)(H,36,43)(H2,34,37,42)/t21-,26+,27?/m1/s1
• InChIKey: KFVOVWABRNFEQN-AWDXVTQCSA-N
• XLogP: 4.29
• TPSA: 169.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.82
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
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-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 143776576) is tert-butyl N-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate is Cc1cc(OCC[C@@H](C)C2CCN(C(=O)N=C(N)C(C)C)CC2)ccc1C(NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O.

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

The InChIKey is KFVOVWABRNFEQN-AWDXVTQCSA-N. The full InChI is InChI=1S/C33H52N6O6/c1-20(2)28(34)37-31(42)38-16-12-23(13-17-38)21(3)14-18-44-24-10-11-25(22(4)19-24)27(36-32(43)45-33(5,6)7)30(41)39-15-8-9-26(39)29(35)40/h10-11,19-21,23,26-27H,8-9,12-18H2,1-7H3,(H2,35,40)(H,36,43)(H2,34,37,42)/t21-,26+,27?/m1/s1.

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

tert-butyl N-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 628.82 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 143776576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).