N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide

C33H40N4O4S — CID 10303894

IUPACN-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C33H40N4O4S/c38-30(34-18-9-19-37-20-22-41-23-21-37)27(24-25-10-3-1-4-11-25)35-32(40)33(16-7-8-17-33)36-31(39)29-15-14-28(42-29)26-12-5-2-6-13-26/h1-6,10-15,27H,7-9,16-24H2,(H,34,38)(H,35,40)(H,36,39)/t27-/m1/s1
InChIKeyPQYCMTFNJKGIIP-HHHXNRCGSA-N
MW588.77 g/mol
LogP4.02
Rot. Bonds12

About N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide

N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide (PubChem CID 10303894) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide
PubChem CID10303894
Molecular FormulaC33H40N4O4S
Molecular Weight588.77 g/mol
Exact Mass588.28
IUPAC NameN-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide
SMILESO=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)s1
InChIInChI=1S/C33H40N4O4S/c38-30(34-18-9-19-37-20-22-41-23-21-37)27(24-25-10-3-1-4-11-25)35-32(40)33(16-7-8-17-33)36-31(39)29-15-14-28(42-29)26-12-5-2-6-13-26/h1-6,10-15,27H,7-9,16-24H2,(H,34,38)(H,35,40)(H,36,39)/t27-/m1/s1
InChIKeyPQYCMTFNJKGIIP-HHHXNRCGSA-N
XLogP4.02
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.77
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide (CID 10303894) is N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)s1.
What is the InChIKey of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide?
The InChIKey is PQYCMTFNJKGIIP-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H40N4O4S/c38-30(34-18-9-19-37-20-22-41-23-21-37)27(24-25-10-3-1-4-11-25)35-32(40)33(16-7-8-17-33)36-31(39)29-15-14-28(42-29)26-12-5-2-6-13-26/h1-6,10-15,27H,7-9,16-24H2,(H,34,38)(H,35,40)(H,36,39)/t27-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide?
N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide has a molecular weight of 588.77 g/mol, XLogP of 4.02, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 10303894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).