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

C22H35N3O4 — CID 70086232

IUPACtert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)CN1CC[C@@H]2CCC=CC2=C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H35N3O4/c1-14(2)13-25-12-11-16-9-7-8-10-17(16)18(20(25)27)24-19(26)15(3)23-21(28)29-22(4,5)6/h8,10,14-16H,7,9,11-13H2,1-6H3,(H,23,28)(H,24,26)/t15-,16-/m0/s1
InChIKeyMZKRHKGDIIDMLK-HOTGVXAUSA-N
MW405.54 g/mol
LogP3.12
Rot. Bonds5

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

tert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 70086232) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID70086232
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Nametert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)CN1CC[C@@H]2CCC=CC2=C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C22H35N3O4/c1-14(2)13-25-12-11-16-9-7-8-10-17(16)18(20(25)27)24-19(26)15(3)23-21(28)29-22(4,5)6/h8,10,14-16H,7,9,11-13H2,1-6H3,(H,23,28)(H,24,26)/t15-,16-/m0/s1
InChIKeyMZKRHKGDIIDMLK-HOTGVXAUSA-N
XLogP3.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

CID 123532631
CID 123532631
CID 86936281
CID 86936281
CID 11566694
CID 11566694
CID 20589518
CID 20589518
CID 20589520
CID 20589520
CID 20589630
CID 20589630
CID 20589632
CID 20589632
CID 20589634
CID 20589634
CID 20589635
CID 20589635
CID 69754120
CID 69754120
CID 69754381
CID 69754381
CID 70087751
CID 70087751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate (CID 70086232) is tert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate is CC(C)CN1CC[C@@H]2CCC=CC2=C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MZKRHKGDIIDMLK-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-14(2)13-25-12-11-16-9-7-8-10-17(16)18(20(25)27)24-19(26)15(3)23-21(28)29-22(4,5)6/h8,10,14-16H,7,9,11-13H2,1-6H3,(H,23,28)(H,24,26)/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(9aS)-3-(2-methylpropyl)-4-oxo-2,8,9,9a-tetrahydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70086232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).