N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide

C40H52N4O3 — CID 46237957

IUPACN-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide
SMILESO=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H52N4O3/c45-38(36-17-15-35(16-18-36)34-12-5-2-6-13-34)42-40(21-7-8-22-40)39(46)41-37(30-32-10-3-1-4-11-32)14-9-23-43-24-26-44(27-25-43)31-33-19-28-47-29-20-33/h1-6,10-13,15-18,33,37H,7-9,14,19-31H2,(H,41,46)(H,42,45)/t37-/m0/s1
InChIKeyPGRZDFUKUNJXDD-QNGWXLTQSA-N
MW636.88 g/mol
LogP5.95
Rot. Bonds13

About N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide

N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide (PubChem CID 46237957) has the molecular formula C40H52N4O3 and a molecular weight of 636.88 g/mol. Its IUPAC name is N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide
PubChem CID46237957
Molecular FormulaC40H52N4O3
Molecular Weight636.88 g/mol
Exact Mass636.40
IUPAC NameN-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide
SMILESO=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H52N4O3/c45-38(36-17-15-35(16-18-36)34-12-5-2-6-13-34)42-40(21-7-8-22-40)39(46)41-37(30-32-10-3-1-4-11-32)14-9-23-43-24-26-44(27-25-43)31-33-19-28-47-29-20-33/h1-6,10-13,15-18,33,37H,7-9,14,19-31H2,(H,41,46)(H,42,45)/t37-/m0/s1
InChIKeyPGRZDFUKUNJXDD-QNGWXLTQSA-N
XLogP5.95
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide?
The IUPAC name of N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide (CID 46237957) is N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide.
What is the SMILES notation for N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide?
The canonical SMILES for N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide is O=C(NC1(C(=O)N[C@@H](CCCN2CCN(CC3CCOCC3)CC2)Cc2ccccc2)CCCC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide?
The InChIKey is PGRZDFUKUNJXDD-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H52N4O3/c45-38(36-17-15-35(16-18-36)34-12-5-2-6-13-34)42-40(21-7-8-22-40)39(46)41-37(30-32-10-3-1-4-11-32)14-9-23-43-24-26-44(27-25-43)31-33-19-28-47-29-20-33/h1-6,10-13,15-18,33,37H,7-9,14,19-31H2,(H,41,46)(H,42,45)/t37-/m0/s1.
What are the key properties of N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide?
N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide has a molecular weight of 636.88 g/mol, XLogP of 5.95, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide is sourced from PubChem (CID 46237957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).