2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide

C18H28N4O3 — CID 20589518

IUPAC2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESCCC(N)C(=O)N[C@@H](C)C(=O)NC1=C2C=CCCC2CCN(C)C1=O
InChIInChI=1S/C18H28N4O3/c1-4-14(19)17(24)20-11(2)16(23)21-15-13-8-6-5-7-12(13)9-10-22(3)18(15)25/h6,8,11-12,14H,4-5,7,9-10,19H2,1-3H3,(H,20,24)(H,21,23)/t11-,12?,14?/m0/s1
InChIKeyIBWGLSWNOJNRJE-DCBWTQNWSA-N
MW348.45 g/mol
LogP0.43
Rot. Bonds5

About 2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide

2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide (PubChem CID 20589518) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
PubChem CID20589518
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide
SMILESCCC(N)C(=O)N[C@@H](C)C(=O)NC1=C2C=CCCC2CCN(C)C1=O
InChIInChI=1S/C18H28N4O3/c1-4-14(19)17(24)20-11(2)16(23)21-15-13-8-6-5-7-12(13)9-10-22(3)18(15)25/h6,8,11-12,14H,4-5,7,9-10,19H2,1-3H3,(H,20,24)(H,21,23)/t11-,12?,14?/m0/s1
InChIKeyIBWGLSWNOJNRJE-DCBWTQNWSA-N
XLogP0.43
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The IUPAC name of 2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide (CID 20589518) is 2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide is CCC(N)C(=O)N[C@@H](C)C(=O)NC1=C2C=CCCC2CCN(C)C1=O.
What is the InChIKey of 2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is IBWGLSWNOJNRJE-DCBWTQNWSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-4-14(19)17(24)20-11(2)16(23)21-15-13-8-6-5-7-12(13)9-10-22(3)18(15)25/h6,8,11-12,14H,4-5,7,9-10,19H2,1-3H3,(H,20,24)(H,21,23)/t11-,12?,14?/m0/s1.
What are the key properties of 2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide?
2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 348.45 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-1-[(3-methyl-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl)amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 20589518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).