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

C25H32N4O6 — CID 90201965

IUPACtert-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
SMILESCN(CC(=O)N[C@H]1CCO[C@H]2CC[C@H](C(=O)n3ccc4ccccc43)N2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H32N4O6/c1-25(2,3)35-24(33)27(4)15-20(30)26-17-12-14-34-21-10-9-19(29(21)22(17)31)23(32)28-13-11-16-7-5-6-8-18(16)28/h5-8,11,13,17,19,21H,9-10,12,14-15H2,1-4H3,(H,26,30)/t17-,19+,21-/m0/s1
InChIKeyGAGHJWMKLZWTKB-DSKINZAPSA-N
MW484.55 g/mol
LogP2.37
Rot. Bonds4

About 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

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 (PubChem CID 90201965) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90201965
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Nametert-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
SMILESCN(CC(=O)N[C@H]1CCO[C@H]2CC[C@H](C(=O)n3ccc4ccccc43)N2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H32N4O6/c1-25(2,3)35-24(33)27(4)15-20(30)26-17-12-14-34-21-10-9-19(29(21)22(17)31)23(32)28-13-11-16-7-5-6-8-18(16)28/h5-8,11,13,17,19,21H,9-10,12,14-15H2,1-4H3,(H,26,30)/t17-,19+,21-/m0/s1
InChIKeyGAGHJWMKLZWTKB-DSKINZAPSA-N
XLogP2.37
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CC(=O)N[C@H]1CCO[C@H]2CC[C@H](C(=O)n3ccc4ccccc43)N2C1=O)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is GAGHJWMKLZWTKB-DSKINZAPSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-25(2,3)35-24(33)27(4)15-20(30)26-17-12-14-34-21-10-9-19(29(21)22(17)31)23(32)28-13-11-16-7-5-6-8-18(16)28/h5-8,11,13,17,19,21H,9-10,12,14-15H2,1-4H3,(H,26,30)/t17-,19+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 484.55 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90201965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).