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N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide

C38H49N5O4 — CID 53318867

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide
SMILESO=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C38H49N5O4/c44-35(32-10-12-33(13-11-32)43-20-6-7-21-43)41-38(18-4-5-19-38)37(46)40-34(26-29-8-2-1-3-9-29)36(45)39-27-30-14-22-42(23-15-30)28-31-16-24-47-25-17-31/h1-3,6-13,20-21,30-31,34H,4-5,14-19,22-28H2,(H,39,45)(H,40,46)(H,41,44)/t34-/m0/s1
InChIKeyPDKJNWBUASGYBB-UMSFTDKQSA-N
MW639.84 g/mol
LogP4.50
Rot. Bonds12

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

N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide (PubChem CID 53318867) has the molecular formula C38H49N5O4 and a molecular weight of 639.84 g/mol. Its IUPAC name is N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide
PubChem CID53318867
Molecular FormulaC38H49N5O4
Molecular Weight639.84 g/mol
Exact Mass639.38
IUPAC NameN-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide
SMILESO=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C38H49N5O4/c44-35(32-10-12-33(13-11-32)43-20-6-7-21-43)41-38(18-4-5-19-38)37(46)40-34(26-29-8-2-1-3-9-29)36(45)39-27-30-14-22-42(23-15-30)28-31-16-24-47-25-17-31/h1-3,6-13,20-21,30-31,34H,4-5,14-19,22-28H2,(H,39,45)(H,40,46)(H,41,44)/t34-/m0/s1
InChIKeyPDKJNWBUASGYBB-UMSFTDKQSA-N
XLogP4.50
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.84
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide (CID 53318867) is N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide is O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide?
The InChIKey is PDKJNWBUASGYBB-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H49N5O4/c44-35(32-10-12-33(13-11-32)43-20-6-7-21-43)41-38(18-4-5-19-38)37(46)40-34(26-29-8-2-1-3-9-29)36(45)39-27-30-14-22-42(23-15-30)28-31-16-24-47-25-17-31/h1-3,6-13,20-21,30-31,34H,4-5,14-19,22-28H2,(H,39,45)(H,40,46)(H,41,44)/t34-/m0/s1.
What are the key properties of N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide?
N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide has a molecular weight of 639.84 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 53318867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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