(2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide

C21H26N4O4 — CID 90201939

IUPAC(2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC[C@@H](C(=O)n3ccc4ccccc43)N2C1=O
InChIInChI=1S/C21H26N4O4/c1-13(22-2)19(26)23-15-10-12-29-18-8-7-17(25(18)20(15)27)21(28)24-11-9-14-5-3-4-6-16(14)24/h3-6,9,11,13,15,17-18,22H,7-8,10,12H2,1-2H3,(H,23,26)/t13-,15-,17-,18-/m0/s1
InChIKeyMVTULAMVOISCBR-IKICRFKJSA-N
MW398.46 g/mol
LogP1.11
Rot. Bonds4

About (2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide

(2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide (PubChem CID 90201939) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide
PubChem CID90201939
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC[C@@H](C(=O)n3ccc4ccccc43)N2C1=O
InChIInChI=1S/C21H26N4O4/c1-13(22-2)19(26)23-15-10-12-29-18-8-7-17(25(18)20(15)27)21(28)24-11-9-14-5-3-4-6-16(14)24/h3-6,9,11,13,15,17-18,22H,7-8,10,12H2,1-2H3,(H,23,26)/t13-,15-,17-,18-/m0/s1
InChIKeyMVTULAMVOISCBR-IKICRFKJSA-N
XLogP1.11
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide (CID 90201939) is (2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC[C@@H](C(=O)n3ccc4ccccc43)N2C1=O.
What is the InChIKey of (2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide?
The InChIKey is MVTULAMVOISCBR-IKICRFKJSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13(22-2)19(26)23-15-10-12-29-18-8-7-17(25(18)20(15)27)21(28)24-11-9-14-5-3-4-6-16(14)24/h3-6,9,11,13,15,17-18,22H,7-8,10,12H2,1-2H3,(H,23,26)/t13-,15-,17-,18-/m0/s1.
What are the key properties of (2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide?
(2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide has a molecular weight of 398.46 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S,7S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90201939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).