N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide

C29H39N5O4 — CID 155164543

IUPACN-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide
SMILESCC(NC(=O)C(CC(=O)N1CCCCC1C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(N)c1
InChIInChI=1S/C29H39N5O4/c1-20-9-6-7-16-34(20)27(36)18-25(33-26(35)15-14-22-10-4-3-5-11-22)29(38)32-21(2)28(37)31-19-23-12-8-13-24(30)17-23/h3-5,8,10-13,17,20-21,25H,6-7,9,14-16,18-19,30H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)
InChIKeyFNMWZRYNFZFVMW-UHFFFAOYSA-N
MW521.66 g/mol
LogP2.30
Rot. Bonds11

About N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide

N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide (PubChem CID 155164543) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide.

Molecular Properties

Compound NameN-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide
PubChem CID155164543
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC NameN-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide
SMILESCC(NC(=O)C(CC(=O)N1CCCCC1C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(N)c1
InChIInChI=1S/C29H39N5O4/c1-20-9-6-7-16-34(20)27(36)18-25(33-26(35)15-14-22-10-4-3-5-11-22)29(38)32-21(2)28(37)31-19-23-12-8-13-24(30)17-23/h3-5,8,10-13,17,20-21,25H,6-7,9,14-16,18-19,30H2,1-2H3,(H,31,37)(H,32,38)(H,33,35)
InChIKeyFNMWZRYNFZFVMW-UHFFFAOYSA-N
XLogP2.30
TPSA133.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide?
The IUPAC name of N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide (CID 155164543) is N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide.
What is the SMILES notation for N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide?
The canonical SMILES for N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide is CC(NC(=O)C(CC(=O)N1CCCCC1C)NC(=O)CCc1ccccc1)C(=O)NCc1cccc(N)c1.
What is the InChIKey of N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide?
The InChIKey is FNMWZRYNFZFVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-20-9-6-7-16-34(20)27(36)18-25(33-26(35)15-14-22-10-4-3-5-11-22)29(38)32-21(2)28(37)31-19-23-12-8-13-24(30)17-23/h3-5,8,10-13,17,20-21,25H,6-7,9,14-16,18-19,30H2,1-2H3,(H,31,37)(H,32,38)(H,33,35).
What are the key properties of N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide?
N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide has a molecular weight of 521.66 g/mol, XLogP of 2.30, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-aminophenyl)methylamino]-1-oxopropan-2-yl]-4-(2-methylpiperidin-1-yl)-4-oxo-2-(3-phenylpropanoylamino)butanamide is sourced from PubChem (CID 155164543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).