tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate

C33H52N4O5 — CID 59869065

IUPACtert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
SMILESCCOC[C@@H](NC(=O)[C@H]1C[C@@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)CN(C(=O)OC(C)(C)C)C1)C1CCCCC1
InChIInChI=1S/C33H52N4O5/c1-7-41-21-28(23-11-9-8-10-12-23)35-30(38)25-17-26(20-36(19-25)32(40)42-33(4,5)6)31(39)37(27-14-15-27)29-16-13-24(18-34-29)22(2)3/h13,16,18,22-23,25-28H,7-12,14-15,17,19-21H2,1-6H3,(H,35,38)/t25-,26+,28+/m0/s1
InChIKeyRZWGMHTUMAMCIV-ZRRKCSAHSA-N
MW584.80 g/mol
LogP5.68
Rot. Bonds10

About tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 59869065) has the molecular formula C33H52N4O5 and a molecular weight of 584.80 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
PubChem CID59869065
Molecular FormulaC33H52N4O5
Molecular Weight584.80 g/mol
Exact Mass584.39
IUPAC Nametert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
SMILESCCOC[C@@H](NC(=O)[C@H]1C[C@@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)CN(C(=O)OC(C)(C)C)C1)C1CCCCC1
InChIInChI=1S/C33H52N4O5/c1-7-41-21-28(23-11-9-8-10-12-23)35-30(38)25-17-26(20-36(19-25)32(40)42-33(4,5)6)31(39)37(27-14-15-27)29-16-13-24(18-34-29)22(2)3/h13,16,18,22-23,25-28H,7-12,14-15,17,19-21H2,1-6H3,(H,35,38)/t25-,26+,28+/m0/s1
InChIKeyRZWGMHTUMAMCIV-ZRRKCSAHSA-N
XLogP5.68
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate (CID 59869065) is tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate is CCOC[C@@H](NC(=O)[C@H]1C[C@@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)CN(C(=O)OC(C)(C)C)C1)C1CCCCC1.
What is the InChIKey of tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is RZWGMHTUMAMCIV-ZRRKCSAHSA-N. The full InChI is InChI=1S/C33H52N4O5/c1-7-41-21-28(23-11-9-8-10-12-23)35-30(38)25-17-26(20-36(19-25)32(40)42-33(4,5)6)31(39)37(27-14-15-27)29-16-13-24(18-34-29)22(2)3/h13,16,18,22-23,25-28H,7-12,14-15,17,19-21H2,1-6H3,(H,35,38)/t25-,26+,28+/m0/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 584.80 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[(1S)-1-cyclohexyl-2-ethoxyethyl]carbamoyl]-5-[cyclopropyl-(5-propan-2-yl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 59869065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).