5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide

C37H53N5O4 — CID 52918298

IUPAC5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide
SMILESCCCCc1ccc(C(=O)NC2(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)nc1
InChIInChI=1S/C37H53N5O4/c1-2-3-9-29-12-13-32(38-25-29)35(44)41-37(18-7-8-19-37)36(45)40-33(24-28-10-5-4-6-11-28)34(43)39-26-30-14-20-42(21-15-30)27-31-16-22-46-23-17-31/h4-6,10-13,25,30-31,33H,2-3,7-9,14-24,26-27H2,1H3,(H,39,43)(H,40,45)(H,41,44)/t33-/m0/s1
InChIKeyNUEAGESSSAENGD-XIFFEERXSA-N
MW631.86 g/mol
LogP4.45
Rot. Bonds14

About 5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide

5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide (PubChem CID 52918298) has the molecular formula C37H53N5O4 and a molecular weight of 631.86 g/mol. Its IUPAC name is 5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide
PubChem CID52918298
Molecular FormulaC37H53N5O4
Molecular Weight631.86 g/mol
Exact Mass631.41
IUPAC Name5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide
SMILESCCCCc1ccc(C(=O)NC2(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)nc1
InChIInChI=1S/C37H53N5O4/c1-2-3-9-29-12-13-32(38-25-29)35(44)41-37(18-7-8-19-37)36(45)40-33(24-28-10-5-4-6-11-28)34(43)39-26-30-14-20-42(21-15-30)27-31-16-22-46-23-17-31/h4-6,10-13,25,30-31,33H,2-3,7-9,14-24,26-27H2,1H3,(H,39,43)(H,40,45)(H,41,44)/t33-/m0/s1
InChIKeyNUEAGESSSAENGD-XIFFEERXSA-N
XLogP4.45
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.86
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide?
The IUPAC name of 5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide (CID 52918298) is 5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide?
The canonical SMILES for 5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide is CCCCc1ccc(C(=O)NC2(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)nc1.
What is the InChIKey of 5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide?
The InChIKey is NUEAGESSSAENGD-XIFFEERXSA-N. The full InChI is InChI=1S/C37H53N5O4/c1-2-3-9-29-12-13-32(38-25-29)35(44)41-37(18-7-8-19-37)36(45)40-33(24-28-10-5-4-6-11-28)34(43)39-26-30-14-20-42(21-15-30)27-31-16-22-46-23-17-31/h4-6,10-13,25,30-31,33H,2-3,7-9,14-24,26-27H2,1H3,(H,39,43)(H,40,45)(H,41,44)/t33-/m0/s1.
What are the key properties of 5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide?
5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide has a molecular weight of 631.86 g/mol, XLogP of 4.45, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]pyridine-2-carboxamide is sourced from PubChem (CID 52918298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).