(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide

C30H37N3O6 — CID 58619515

IUPAC(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide
SMILESCCC[C@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](OC)C(=O)N1CCOCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C30H37N3O6/c1-3-10-24(26(34)29-32-23-15-7-8-16-25(23)39-29)31-28(35)22(14-9-13-21-11-5-4-6-12-21)27(37-2)30(36)33-17-19-38-20-18-33/h4-8,11-12,15-16,22,24,27H,3,9-10,13-14,17-20H2,1-2H3,(H,31,35)/t22-,24+,27+/m1/s1
InChIKeyVGLFSFLAOPORFS-SHQBLQIYSA-N
MW535.64 g/mol
LogP3.81
Rot. Bonds13

About (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide

(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide (PubChem CID 58619515) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide
PubChem CID58619515
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Name(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide
SMILESCCC[C@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](OC)C(=O)N1CCOCC1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C30H37N3O6/c1-3-10-24(26(34)29-32-23-15-7-8-16-25(23)39-29)31-28(35)22(14-9-13-21-11-5-4-6-12-21)27(37-2)30(36)33-17-19-38-20-18-33/h4-8,11-12,15-16,22,24,27H,3,9-10,13-14,17-20H2,1-2H3,(H,31,35)/t22-,24+,27+/m1/s1
InChIKeyVGLFSFLAOPORFS-SHQBLQIYSA-N
XLogP3.81
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide?
The IUPAC name of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide (CID 58619515) is (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide?
The canonical SMILES for (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide is CCC[C@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](OC)C(=O)N1CCOCC1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide?
The InChIKey is VGLFSFLAOPORFS-SHQBLQIYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-3-10-24(26(34)29-32-23-15-7-8-16-25(23)39-29)31-28(35)22(14-9-13-21-11-5-4-6-12-21)27(37-2)30(36)33-17-19-38-20-18-33/h4-8,11-12,15-16,22,24,27H,3,9-10,13-14,17-20H2,1-2H3,(H,31,35)/t22-,24+,27+/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide?
(2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide has a molecular weight of 535.64 g/mol, XLogP of 3.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-2-[(1S)-1-methoxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanamide is sourced from PubChem (CID 58619515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).