tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

C29H50N4O7 — CID 70091689

IUPACtert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCCCCCOC(=O)C(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)NC(C)=O
InChIInChI=1S/C29H50N4O7/c1-6-7-8-18-39-27(37)24(31-21(2)34)19-30-26(36)23-10-9-15-33(20-23)25(35)12-11-22-13-16-32(17-14-22)28(38)40-29(3,4)5/h22-24H,6-20H2,1-5H3,(H,30,36)(H,31,34)/t23-,24?/m1/s1
InChIKeyMCJRGPOLOBTMJN-MIHMCVIASA-N
MW566.74 g/mol
LogP3.01
Rot. Bonds12

About tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 70091689) has the molecular formula C29H50N4O7 and a molecular weight of 566.74 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID70091689
Molecular FormulaC29H50N4O7
Molecular Weight566.74 g/mol
Exact Mass566.37
IUPAC Nametert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCCCCCOC(=O)C(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)NC(C)=O
InChIInChI=1S/C29H50N4O7/c1-6-7-8-18-39-27(37)24(31-21(2)34)19-30-26(36)23-10-9-15-33(20-23)25(35)12-11-22-13-16-32(17-14-22)28(38)40-29(3,4)5/h22-24H,6-20H2,1-5H3,(H,30,36)(H,31,34)/t23-,24?/m1/s1
InChIKeyMCJRGPOLOBTMJN-MIHMCVIASA-N
XLogP3.01
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 70091689) is tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is CCCCCOC(=O)C(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)NC(C)=O.
What is the InChIKey of tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is MCJRGPOLOBTMJN-MIHMCVIASA-N. The full InChI is InChI=1S/C29H50N4O7/c1-6-7-8-18-39-27(37)24(31-21(2)34)19-30-26(36)23-10-9-15-33(20-23)25(35)12-11-22-13-16-32(17-14-22)28(38)40-29(3,4)5/h22-24H,6-20H2,1-5H3,(H,30,36)(H,31,34)/t23-,24?/m1/s1.
What are the key properties of tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 566.74 g/mol, XLogP of 3.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-oxo-3-pentoxypropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 70091689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).