tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate

C30H46N6O5 — CID 143776699

About tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate

tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate (PubChem CID 143776699) has the molecular formula C30H46N6O5 and a molecular weight of 570.74 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate
• PubChem CID: 143776699
• Molecular Formula: C30H46N6O5
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.35
• IUPAC Name: tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate
• SMILES: [H]/N=C1\CCCN1C(=O)C(NC(=O)OC(C)(C)C)c1ccc(OCCCC2CCN(C(=O)/N=C(\N)C(C)C)CC2)cc1
• InChI: InChI=1S/C30H46N6O5/c1-20(2)26(32)34-28(38)35-17-14-21(15-18-35)8-7-19-40-23-12-10-22(11-13-23)25(33-29(39)41-30(3,4)5)27(37)36-16-6-9-24(36)31/h10-13,20-21,25,31H,6-9,14-19H2,1-5H3,(H,33,39)(H2,32,34,38)/b31-24+
• InChIKey: UARIJCUWUALUAB-QFMPWRQOSA-N
• XLogP: 4.86
• TPSA: 150.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate (CID 143776699) is tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate is [H]/N=C1\CCCN1C(=O)C(NC(=O)OC(C)(C)C)c1ccc(OCCCC2CCN(C(=O)/N=C(\N)C(C)C)CC2)cc1.

What is the InChIKey of tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate?

The InChIKey is UARIJCUWUALUAB-QFMPWRQOSA-N. The full InChI is InChI=1S/C30H46N6O5/c1-20(2)26(32)34-28(38)35-17-14-21(15-18-35)8-7-19-40-23-12-10-22(11-13-23)25(33-29(39)41-30(3,4)5)27(37)36-16-6-9-24(36)31/h10-13,20-21,25,31H,6-9,14-19H2,1-5H3,(H,33,39)(H2,32,34,38)/b31-24+.

What are the key properties of tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate?

tert-butyl N-[1-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate has a molecular weight of 570.74 g/mol, XLogP of 4.86, 9 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-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-(2-iminopyrrolidin-1-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 143776699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).