(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide

C35H41ClN6O5S — CID 59014562

IUPAC(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)Cc1csc([C@H]2CCCNC2)n1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C35H41ClN6O5S/c36-24-12-10-22(11-13-24)20-46-26-17-29(42(19-26)31(43)16-25-21-48-35(39-25)23-6-5-15-38-18-23)33(45)40-28(8-3-4-14-37)32(44)34-41-27-7-1-2-9-30(27)47-34/h1-2,7,9-13,21,23,26,28-29,38H,3-6,8,14-20,37H2,(H,40,45)/t23-,26+,28-,29-/m0/s1
InChIKeySERKSEDVAWHJJW-JSBSXNFBSA-N
MW693.27 g/mol
LogP4.63
Rot. Bonds14

About (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 59014562) has the molecular formula C35H41ClN6O5S and a molecular weight of 693.27 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide
PubChem CID59014562
Molecular FormulaC35H41ClN6O5S
Molecular Weight693.27 g/mol
Exact Mass692.25
IUPAC Name(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)Cc1csc([C@H]2CCCNC2)n1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C35H41ClN6O5S/c36-24-12-10-22(11-13-24)20-46-26-17-29(42(19-26)31(43)16-25-21-48-35(39-25)23-6-5-15-38-18-23)33(45)40-28(8-3-4-14-37)32(44)34-41-27-7-1-2-9-30(27)47-34/h1-2,7,9-13,21,23,26,28-29,38H,3-6,8,14-20,37H2,(H,40,45)/t23-,26+,28-,29-/m0/s1
InChIKeySERKSEDVAWHJJW-JSBSXNFBSA-N
XLogP4.63
TPSA152.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.27
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide (CID 59014562) is (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccc(Cl)cc2)CN1C(=O)Cc1csc([C@H]2CCCNC2)n1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is SERKSEDVAWHJJW-JSBSXNFBSA-N. The full InChI is InChI=1S/C35H41ClN6O5S/c36-24-12-10-22(11-13-24)20-46-26-17-29(42(19-26)31(43)16-25-21-48-35(39-25)23-6-5-15-38-18-23)33(45)40-28(8-3-4-14-37)32(44)34-41-27-7-1-2-9-30(27)47-34/h1-2,7,9-13,21,23,26,28-29,38H,3-6,8,14-20,37H2,(H,40,45)/t23-,26+,28-,29-/m0/s1.
What are the key properties of (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 693.27 g/mol, XLogP of 4.63, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]-4-[(4-chlorophenyl)methoxy]-1-[2-[2-[(3S)-piperidin-3-yl]-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59014562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).