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

C21H34N4O3 — CID 20589520

IUPAC2-amino-N-[(2S)-1-[[3-(2-methylpropyl)-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(CC(C)C)C1=O
InChIInChI=1S/C21H34N4O3/c1-5-17(22)20(27)23-14(4)19(26)24-18-16-9-7-6-8-15(16)10-11-25(21(18)28)12-13(2)3/h7,9,13-15,17H,5-6,8,10-12,22H2,1-4H3,(H,23,27)(H,24,26)/t14-,15?,17?/m0/s1
InChIKeyJSDNODJQTMUEOH-UQPPLGOBSA-N
MW390.53 g/mol
LogP1.45
Rot. Bonds7

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

2-amino-N-[(2S)-1-[[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide (PubChem CID 20589520) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-[[3-(2-methylpropyl)-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-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide
PubChem CID20589520
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Name2-amino-N-[(2S)-1-[[3-(2-methylpropyl)-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(CC(C)C)C1=O
InChIInChI=1S/C21H34N4O3/c1-5-17(22)20(27)23-14(4)19(26)24-18-16-9-7-6-8-15(16)10-11-25(21(18)28)12-13(2)3/h7,9,13-15,17H,5-6,8,10-12,22H2,1-4H3,(H,23,27)(H,24,26)/t14-,15?,17?/m0/s1
InChIKeyJSDNODJQTMUEOH-UQPPLGOBSA-N
XLogP1.45
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-N-[(2S)-1-[[3-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide (CID 20589520) is 2-amino-N-[(2S)-1-[[3-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-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(CC(C)C)C1=O.
What is the InChIKey of 2-amino-N-[(2S)-1-[[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide?
The InChIKey is JSDNODJQTMUEOH-UQPPLGOBSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-5-17(22)20(27)23-14(4)19(26)24-18-16-9-7-6-8-15(16)10-11-25(21(18)28)12-13(2)3/h7,9,13-15,17H,5-6,8,10-12,22H2,1-4H3,(H,23,27)(H,24,26)/t14-,15?,17?/m0/s1.
What are the key properties of 2-amino-N-[(2S)-1-[[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide?
2-amino-N-[(2S)-1-[[3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 390.53 g/mol, XLogP of 1.45, 7 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-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 20589520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).