tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

About tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (PubChem CID 164751766) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
PubChem CID	164751766
Molecular Formula	C25H38N4O5
Molecular Weight	474.60 g/mol
Exact Mass	474.28
IUPAC Name	tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
SMILES	Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2[C@H]2CCC[C@H](O)C2)cnc1NC(=O)OC(C)(C)C
InChI	InChI=1S/C25H38N4O5/c1-15-9-10-20(17-7-6-8-19(30)12-17)29(14-15)23(32)22(31)27-18-11-16(2)21(26-13-18)28-24(33)34-25(3,4)5/h11,13,15,17,19-20,30H,6-10,12,14H2,1-5H3,(H,27,31)(H,26,28,33)/t15-,17+,19+,20+/m1/s1
InChIKey	OPJUICOJEHZRCP-LQJIQPLVSA-N
XLogP	3.85
TPSA	120.86 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate (CID 164751766) is tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2[C@H]2CCC[C@H](O)C2)cnc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

The InChIKey is OPJUICOJEHZRCP-LQJIQPLVSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-15-9-10-20(17-7-6-8-19(30)12-17)29(14-15)23(32)22(31)27-18-11-16(2)21(26-13-18)28-24(33)34-25(3,4)5/h11,13,15,17,19-20,30H,6-10,12,14H2,1-5H3,(H,27,31)(H,26,28,33)/t15-,17+,19+,20+/m1/s1.

What are the key properties of tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate has a molecular weight of 474.60 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[2-[(2S,5R)-2-[(1S,3S)-3-hydroxycyclohexyl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 164751766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).