(2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide

C29H36N4O3 — CID 126181006

IUPAC(2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide
SMILESCC(C)[C@@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N/N=C\c1cn(C(C)C)c2ccccc12
InChIInChI=1S/C29H36N4O3/c1-19(2)28(31-27(34)18-36-24-14-13-21-9-5-6-10-22(21)15-24)29(35)32-30-16-23-17-33(20(3)4)26-12-8-7-11-25(23)26/h7-8,11-17,19-20,28H,5-6,9-10,18H2,1-4H3,(H,31,34)(H,32,35)/b30-16-/t28-/m1/s1
InChIKeyOILPBNJWIBDTFS-MVQLQSSVSA-N
MW488.63 g/mol
LogP4.77
Rot. Bonds9

About (2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide

(2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide (PubChem CID 126181006) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is (2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide
PubChem CID126181006
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name(2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide
SMILESCC(C)[C@@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N/N=C\c1cn(C(C)C)c2ccccc12
InChIInChI=1S/C29H36N4O3/c1-19(2)28(31-27(34)18-36-24-14-13-21-9-5-6-10-22(21)15-24)29(35)32-30-16-23-17-33(20(3)4)26-12-8-7-11-25(23)26/h7-8,11-17,19-20,28H,5-6,9-10,18H2,1-4H3,(H,31,34)(H,32,35)/b30-16-/t28-/m1/s1
InChIKeyOILPBNJWIBDTFS-MVQLQSSVSA-N
XLogP4.77
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-(2-chlorophenoxy)acetyl]amino]-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]propanamide
CID 126163801
2,4-dichloro-N-[(2R)-3-methyl-1-oxo-1-[(2Z)-2-[(1-propan-2-ylindol-3-yl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 126165383
(2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide
CID 126157070
(2S)-N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylpentanamide
CID 126016828
2-(2,3-dihydro-1H-inden-5-yloxy)-N-(3-methylbutan-2-yl)acetamide
CID 84602200
N-(1-phenoxypropan-2-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetamide
CID 133184211
2-(2,3-dihydro-1H-inden-5-yloxy)-N-(4-phenylbutan-2-yl)acetamide
CID 16552545
N-[(E)-(1-methylindol-3-yl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 6865589
N-[(1S)-1-(2-bromophenyl)ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 9220108
N-[(1R)-1-(2-bromophenyl)ethyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 9220109
2-fluoro-N-[2-oxo-2-[(2Z)-2-[(1-propan-2-ylindol-3-yl)methylidene]hydrazinyl]ethyl]benzamide
CID 126163559
(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid
CID 120693475

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide?
The IUPAC name of (2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide (CID 126181006) is (2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide?
The canonical SMILES for (2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide is CC(C)[C@@H](NC(=O)COc1ccc2c(c1)CCCC2)C(=O)N/N=C\c1cn(C(C)C)c2ccccc12.
What is the InChIKey of (2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide?
The InChIKey is OILPBNJWIBDTFS-MVQLQSSVSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-19(2)28(31-27(34)18-36-24-14-13-21-9-5-6-10-22(21)15-24)29(35)32-30-16-23-17-33(20(3)4)26-12-8-7-11-25(23)26/h7-8,11-17,19-20,28H,5-6,9-10,18H2,1-4H3,(H,31,34)(H,32,35)/b30-16-/t28-/m1/s1.
What are the key properties of (2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide?
(2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide has a molecular weight of 488.63 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-N-[(Z)-(1-propan-2-ylindol-3-yl)methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide is sourced from PubChem (CID 126181006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).