3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide

C27H29N3O4 — CID 42426777

IUPAC3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NNC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O4/c1-18(2)17-25(31)28-23-13-9-22(10-14-23)27(33)30-29-26(32)19(3)34-24-15-11-21(12-16-24)20-7-5-4-6-8-20/h4-16,18-19H,17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)/t19-/m0/s1
InChIKeyOELSGKGBBPXVRD-IBGZPJMESA-N
MW459.55 g/mol
LogP4.57
Rot. Bonds8

About 3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide

3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide (PubChem CID 42426777) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide
PubChem CID42426777
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NNC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O4/c1-18(2)17-25(31)28-23-13-9-22(10-14-23)27(33)30-29-26(32)19(3)34-24-15-11-21(12-16-24)20-7-5-4-6-8-20/h4-16,18-19H,17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)/t19-/m0/s1
InChIKeyOELSGKGBBPXVRD-IBGZPJMESA-N
XLogP4.57
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N'-[2-(4-phenylphenoxy)propanoyl]benzohydrazide
CID 4951976
3-methyl-N-[4-[[2-(4-phenylphenoxy)propanoylamino]carbamoyl]phenyl]benzamide
CID 4952004
N-[4-[[(2,2-diphenylacetyl)amino]carbamoyl]phenyl]-3-methylbutanamide
CID 5227742
N-[4-[[2-(4-methylphenoxy)propanoylamino]carbamoyl]phenyl]butanamide
CID 4928641
N'-[2-(4-nitrophenoxy)propanoyl]-4-phenylbenzohydrazide
CID 4951357
N-[4-[[[(2S)-2-(4-ethylphenoxy)propanoyl]amino]carbamoyl]phenyl]propanamide
CID 9237602
4-methyl-N'-(2-phenoxypropanoyl)benzohydrazide
CID 3631499
N-phenyl-2-(4-phenylphenoxy)propanamide
CID 2969640
1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 39819113
4-[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]benzamide
CID 1177972
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952382
4-phenyl-N'-[2-(4-phenylphenoxy)butanoyl]benzohydrazide
CID 17073450

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide?
The IUPAC name of 3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide (CID 42426777) is 3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide.
What is the SMILES notation for 3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide?
The canonical SMILES for 3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide is CC(C)CC(=O)Nc1ccc(C(=O)NNC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide?
The InChIKey is OELSGKGBBPXVRD-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18(2)17-25(31)28-23-13-9-22(10-14-23)27(33)30-29-26(32)19(3)34-24-15-11-21(12-16-24)20-7-5-4-6-8-20/h4-16,18-19H,17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)/t19-/m0/s1.
What are the key properties of 3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide?
3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide has a molecular weight of 459.55 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[[(2S)-2-(4-phenylphenoxy)propanoyl]amino]carbamoyl]phenyl]butanamide is sourced from PubChem (CID 42426777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).