N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide

C28H41N3O5 — CID 10323687

IUPACN-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide
SMILESCCC[C@H](NC(=O)C(CC(=O)N1CCOCC1)CC(C)(C)CC(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C28H41N3O5/c1-6-9-22(25(33)27-30-21-10-7-8-11-23(21)36-27)29-26(34)20(18-28(4,5)17-19(2)3)16-24(32)31-12-14-35-15-13-31/h7-8,10-11,19-20,22H,6,9,12-18H2,1-5H3,(H,29,34)/t20?,22-/m0/s1
InChIKeyIQPOYTCDRQHXRH-IAXKEJLGSA-N
MW499.65 g/mol
LogP4.62
Rot. Bonds12

About N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide

N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide (PubChem CID 10323687) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide
PubChem CID10323687
Molecular FormulaC28H41N3O5
Molecular Weight499.65 g/mol
Exact Mass499.30
IUPAC NameN-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide
SMILESCCC[C@H](NC(=O)C(CC(=O)N1CCOCC1)CC(C)(C)CC(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C28H41N3O5/c1-6-9-22(25(33)27-30-21-10-7-8-11-23(21)36-27)29-26(34)20(18-28(4,5)17-19(2)3)16-24(32)31-12-14-35-15-13-31/h7-8,10-11,19-20,22H,6,9,12-18H2,1-5H3,(H,29,34)/t20?,22-/m0/s1
InChIKeyIQPOYTCDRQHXRH-IAXKEJLGSA-N
XLogP4.62
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide?
The IUPAC name of N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide (CID 10323687) is N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide is CCC[C@H](NC(=O)C(CC(=O)N1CCOCC1)CC(C)(C)CC(C)C)C(=O)c1nc2ccccc2o1.
What is the InChIKey of N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide?
The InChIKey is IQPOYTCDRQHXRH-IAXKEJLGSA-N. The full InChI is InChI=1S/C28H41N3O5/c1-6-9-22(25(33)27-30-21-10-7-8-11-23(21)36-27)29-26(34)20(18-28(4,5)17-19(2)3)16-24(32)31-12-14-35-15-13-31/h7-8,10-11,19-20,22H,6,9,12-18H2,1-5H3,(H,29,34)/t20?,22-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide?
N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide has a molecular weight of 499.65 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]-4,4,6-trimethyl-2-(2-morpholin-4-yl-2-oxoethyl)heptanamide is sourced from PubChem (CID 10323687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).