N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C37H47N5O5S — CID 23626568

IUPACN-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C37H47N5O5S/c43-33(42-20-18-41(19-21-42)26-28-13-22-47-23-14-28)12-17-38-34(44)30(24-27-8-2-1-3-9-27)39-36(46)37(15-6-7-16-37)40-35(45)32-25-29-10-4-5-11-31(29)48-32/h1-5,8-11,25,28,30H,6-7,12-24,26H2,(H,38,44)(H,39,46)(H,40,45)/t30-/m1/s1
InChIKeyRFCWJFHIOFRISZ-SSEXGKCCSA-N
MW673.88 g/mol
LogP3.75
Rot. Bonds12

About N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 23626568) has the molecular formula C37H47N5O5S and a molecular weight of 673.88 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID23626568
Molecular FormulaC37H47N5O5S
Molecular Weight673.88 g/mol
Exact Mass673.33
IUPAC NameN-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIInChI=1S/C37H47N5O5S/c43-33(42-20-18-41(19-21-42)26-28-13-22-47-23-14-28)12-17-38-34(44)30(24-27-8-2-1-3-9-27)39-36(46)37(15-6-7-16-37)40-35(45)32-25-29-10-4-5-11-31(29)48-32/h1-5,8-11,25,28,30H,6-7,12-24,26H2,(H,38,44)(H,39,46)(H,40,45)/t30-/m1/s1
InChIKeyRFCWJFHIOFRISZ-SSEXGKCCSA-N
XLogP3.75
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.88
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 23626568) is N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1.
What is the InChIKey of N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RFCWJFHIOFRISZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H47N5O5S/c43-33(42-20-18-41(19-21-42)26-28-13-22-47-23-14-28)12-17-38-34(44)30(24-27-8-2-1-3-9-27)39-36(46)37(15-6-7-16-37)40-35(45)32-25-29-10-4-5-11-31(29)48-32/h1-5,8-11,25,28,30H,6-7,12-24,26H2,(H,38,44)(H,39,46)(H,40,45)/t30-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 673.88 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[[3-[4-(oxan-4-ylmethyl)piperazin-1-yl]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23626568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).