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

C26H44N4O7 — CID 70109908

IUPACtert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)NC(C)=O
InChIInChI=1S/C26H44N4O7/c1-6-36-24(34)21(28-18(2)31)16-27-23(33)20-8-7-13-30(17-20)22(32)10-9-19-11-14-29(15-12-19)25(35)37-26(3,4)5/h19-21H,6-17H2,1-5H3,(H,27,33)(H,28,31)/t20-,21?/m1/s1
InChIKeyCJHUSKXKMHAUFC-VQCQRNETSA-N
MW524.66 g/mol
LogP1.84
Rot. Bonds9

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

tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 70109908) has the molecular formula C26H44N4O7 and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
PubChem CID70109908
Molecular FormulaC26H44N4O7
Molecular Weight524.66 g/mol
Exact Mass524.32
IUPAC Nametert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OC(C)(C)C)CC2)C1)NC(C)=O
InChIInChI=1S/C26H44N4O7/c1-6-36-24(34)21(28-18(2)31)16-27-23(33)20-8-7-13-30(17-20)22(32)10-9-19-11-14-29(15-12-19)25(35)37-26(3,4)5/h19-21H,6-17H2,1-5H3,(H,27,33)(H,28,31)/t20-,21?/m1/s1
InChIKeyCJHUSKXKMHAUFC-VQCQRNETSA-N
XLogP1.84
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate (CID 70109908) is tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is CCOC(=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-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is CJHUSKXKMHAUFC-VQCQRNETSA-N. The full InChI is InChI=1S/C26H44N4O7/c1-6-36-24(34)21(28-18(2)31)16-27-23(33)20-8-7-13-30(17-20)22(32)10-9-19-11-14-29(15-12-19)25(35)37-26(3,4)5/h19-21H,6-17H2,1-5H3,(H,27,33)(H,28,31)/t20-,21?/m1/s1.
What are the key properties of tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(3R)-3-[(2-acetamido-3-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 1.84, 9 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-ethoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 70109908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).