[(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C22H26N4O6 — CID 118467882

IUPAC[(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESC[C@@H](C(=O)N[C@H]1CCO[C@H]2CCC(C(=O)n3ccc4ccccc43)N2C1=O)N(C)C(=O)O
InChIInChI=1S/C22H26N4O6/c1-13(24(2)22(30)31)19(27)23-15-10-12-32-18-8-7-17(26(18)20(15)28)21(29)25-11-9-14-5-3-4-6-16(14)25/h3-6,9,11,13,15,17-18H,7-8,10,12H2,1-2H3,(H,23,27)(H,30,31)/t13-,15-,17?,18-/m0/s1
InChIKeyLTRNHDXZSJPMNR-FDGRXGLPSA-N
MW442.47 g/mol
LogP1.50
Rot. Bonds4

About [(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 118467882) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is [(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID118467882
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name[(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESC[C@@H](C(=O)N[C@H]1CCO[C@H]2CCC(C(=O)n3ccc4ccccc43)N2C1=O)N(C)C(=O)O
InChIInChI=1S/C22H26N4O6/c1-13(24(2)22(30)31)19(27)23-15-10-12-32-18-8-7-17(26(18)20(15)28)21(29)25-11-9-14-5-3-4-6-16(14)25/h3-6,9,11,13,15,17-18H,7-8,10,12H2,1-2H3,(H,23,27)(H,30,31)/t13-,15-,17?,18-/m0/s1
InChIKeyLTRNHDXZSJPMNR-FDGRXGLPSA-N
XLogP1.50
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
tert-butyl N-[2-[[(4S,7R,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 90201965
tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-(naphthalen-1-ylcarbamoyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 118477064
(4S,9aS)-4-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 146699407
(9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 126712377
(4S,7R,9aS)-N-(3,4-dihydro-2H-chromen-4-yl)-4-[2-(methylamino)propanoylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 118467914
tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90201932
tert-butyl N-[(2S)-1-[[(7S,9aS)-7-formyl-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 157035288
(8aS)-N-benzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 126712402
(4S,7R,9aS)-4-[[2-(methylamino)acetyl]amino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 90201993
[(2S)-1-[[(3S,6S,10aS)-5-oxo-3-[[3-(prop-2-enoylamino)phenyl]methylcarbamoyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 66993660
methyl (4S,7S,9aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxylate
CID 15296200

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 118467882) is [(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is C[C@@H](C(=O)N[C@H]1CCO[C@H]2CCC(C(=O)n3ccc4ccccc43)N2C1=O)N(C)C(=O)O.
What is the InChIKey of [(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is LTRNHDXZSJPMNR-FDGRXGLPSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-13(24(2)22(30)31)19(27)23-15-10-12-32-18-8-7-17(26(18)20(15)28)21(29)25-11-9-14-5-3-4-6-16(14)25/h3-6,9,11,13,15,17-18H,7-8,10,12H2,1-2H3,(H,23,27)(H,30,31)/t13-,15-,17?,18-/m0/s1.
What are the key properties of [(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 442.47 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(4S,9aS)-7-(indole-1-carbonyl)-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 118467882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).