N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide

C37H52N4O5 — CID 44577889

IUPACN-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIInChI=1S/C37H52N4O5/c1-2-22-46-32-12-10-31(11-13-32)34(42)40-37(18-6-7-19-37)36(44)39-33(25-28-8-4-3-5-9-28)35(43)38-26-29-14-20-41(21-15-29)27-30-16-23-45-24-17-30/h3-5,8-13,29-30,33H,2,6-7,14-27H2,1H3,(H,38,43)(H,39,44)(H,40,42)/t33-/m1/s1
InChIKeyAIFJDFHLBQHZDX-MGBGTMOVSA-N
MW632.85 g/mol
LogP4.50
Rot. Bonds14

About N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide

N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide (PubChem CID 44577889) has the molecular formula C37H52N4O5 and a molecular weight of 632.85 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide
PubChem CID44577889
Molecular FormulaC37H52N4O5
Molecular Weight632.85 g/mol
Exact Mass632.39
IUPAC NameN-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIInChI=1S/C37H52N4O5/c1-2-22-46-32-12-10-31(11-13-32)34(42)40-37(18-6-7-19-37)36(44)39-33(25-28-8-4-3-5-9-28)35(43)38-26-29-14-20-41(21-15-29)27-30-16-23-45-24-17-30/h3-5,8-13,29-30,33H,2,6-7,14-27H2,1H3,(H,38,43)(H,39,44)(H,40,42)/t33-/m1/s1
InChIKeyAIFJDFHLBQHZDX-MGBGTMOVSA-N
XLogP4.50
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.85
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide?
The IUPAC name of N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide (CID 44577889) is N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide.
What is the SMILES notation for N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide?
The canonical SMILES for N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1.
What is the InChIKey of N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide?
The InChIKey is AIFJDFHLBQHZDX-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H52N4O5/c1-2-22-46-32-12-10-31(11-13-32)34(42)40-37(18-6-7-19-37)36(44)39-33(25-28-8-4-3-5-9-28)35(43)38-26-29-14-20-41(21-15-29)27-30-16-23-45-24-17-30/h3-5,8-13,29-30,33H,2,6-7,14-27H2,1H3,(H,38,43)(H,39,44)(H,40,42)/t33-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide?
N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide has a molecular weight of 632.85 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-propoxybenzamide is sourced from PubChem (CID 44577889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).